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Aprinocarsen Sodium

PubChem CID
71587700
Structure
Aprinocarsen Sodium_small.png
Molecular Formula
Synonyms
  • Aprinocarsen sodium
  • Affinitac
  • Affinitak
  • UNII-1U68ZWZ6OX
  • 331257-53-5
Molecular Weight
6853 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2013-07-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Aprinocarsen Sodium.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, MMFF94s unsupported element, too flexible, mixture or salt

2 Biologic Description

IUPAC Condensed
dGuo-sP-dThd-sP-dThd-sP-dCyd-sP-dThd-sP-dCyd-sP-dGuo-sP-dCyd-sP-dThd-sP-dGuo-sP-dGuo-sP-dThd-sP-dGuo-sP-dAdo-sP-dGuo-sP-dThd-sP-dThd-sP-dThd-sP-dCyd-sP-dAdo.19Na+
Sequence
GTTCTCGCTGGTGAGTTTCA
IUPAC
2'-deoxy-P-thio-guanylyl-(3'->5')-P-thio-thymidylyl-(3'->5')-P-thio-thymidylyl-(3'->5')-2'-deoxy-P-thio-cytidylyl-(3'->5')-P-thio-thymidylyl-(3'->5')-2'-deoxy-P-thio-cytidylyl-(3'->5')-2'-deoxy-P-thio-guanylyl-(3'->5')-2'-deoxy-P-thio-cytidylyl-(3'->5')-P-thio-thymidylyl-(3'->5')-2'-deoxy-P-thio-guanylyl-(3'->5')-2'-deoxy-P-thio-guanylyl-(3'->5')-P-thio-thymidylyl-(3'->5')-2'-deoxy-P-thio-guanylyl-(3'->5')-2'-deoxy-P-thio-adenylyl-(3'->5')-2'-deoxy-P-thio-guanylyl-(3'->5')-P-thio-thymidylyl-(3'->5')-P-thio-thymidylyl-(3'->5')-P-thio-thymidylyl-(3'->5')-2'-deoxy-P-thio-cytidylyl-(3'->5')-2'-deoxy-adenosine sodium salt

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

nonadecasodium;1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C196H249N68O105P19S19.19Na/c1-75-37-249(189(285)237-165(75)267)132-23-89(109(337-132)51-313-371(294,390)351-84-18-141(331-103(84)45-265)259-69-215-149-159(259)225-179(203)231-173(149)275)359-378(301,397)320-54-112-92(26-135(340-112)252-40-78(4)168(270)240-192(252)288)358-377(300,396)315-48-106-86(20-129(334-106)246-14-10-124(198)222-186(246)282)353-372(295,391)318-52-110-90(24-133(338-110)250-38-76(2)166(268)238-190(250)286)356-376(299,395)316-49-107-88(22-131(335-107)248-16-12-126(200)224-188(248)284)355-374(297,393)326-60-118-98(32-142(346-118)260-70-216-150-160(260)226-180(204)232-174(150)276)365-383(306,402)317-50-108-87(21-130(336-108)247-15-11-125(199)223-187(247)283)354-373(296,392)319-53-111-95(29-138(339-111)255-43-81(7)171(273)243-195(255)291)362-381(304,400)328-62-120-102(36-146(348-120)264-74-220-154-164(264)230-184(208)236-178(154)280)369-388(311,407)330-64-122-100(34-144(350-122)262-72-218-152-162(262)228-182(206)234-176(152)278)367-385(308,404)324-58-116-96(30-139(344-116)256-44-82(8)172(274)244-196(256)292)363-382(305,401)327-61-119-101(35-145(347-119)263-73-219-153-163(263)229-183(207)235-177(153)279)368-387(310,406)325-59-117-97(31-140(345-117)258-68-214-148-156(202)210-66-212-158(148)258)364-386(309,405)329-63-121-99(33-143(349-121)261-71-217-151-161(261)227-181(205)233-175(151)277)366-384(307,403)323-57-115-94(28-137(343-115)254-42-80(6)170(272)242-194(254)290)361-380(303,399)322-56-114-93(27-136(342-114)253-41-79(5)169(271)241-193(253)289)360-379(302,398)321-55-113-91(25-134(341-113)251-39-77(3)167(269)239-191(251)287)357-375(298,394)314-47-105-85(19-128(333-105)245-13-9-123(197)221-185(245)281)352-370(293,389)312-46-104-83(266)17-127(332-104)257-67-213-147-155(201)209-65-211-157(147)257;;;;;;;;;;;;;;;;;;;/h9-16,37-44,65-74,83-122,127-146,265-266H,17-36,45-64H2,1-8H3,(H,293,389)(H,294,390)(H,295,391)(H,296,392)(H,297,393)(H,298,394)(H,299,395)(H,300,396)(H,301,397)(H,302,398)(H,303,399)(H,304,400)(H,305,401)(H,306,402)(H,307,403)(H,308,404)(H,309,405)(H,310,406)(H,311,407)(H2,197,221,281)(H2,198,222,282)(H2,199,223,283)(H2,200,224,284)(H2,201,209,211)(H2,202,210,212)(H,237,267,285)(H,238,268,286)(H,239,269,287)(H,240,270,288)(H,241,271,289)(H,242,272,290)(H,243,273,291)(H,244,274,292)(H3,203,225,231,275)(H3,204,226,232,276)(H3,205,227,233,277)(H3,206,228,234,278)(H3,207,229,235,279)(H3,208,230,236,280);;;;;;;;;;;;;;;;;;;/q;19*+1/p-19/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,370?,371?,372?,373?,374?,375?,376?,377?,378?,379?,380?,381?,382?,383?,384?,385?,386?,387?,388?;;;;;;;;;;;;;;;;;;;/m0.................../s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

JZMHCANOTJFLQJ-IEQBYLOXSA-A
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)([O-])O[C@H]3C[C@@H](O[C@@H]3CO)N4C=NC5=C4N=C(NC5=O)N)OP(=S)([O-])OC[C@@H]6[C@H](C[C@@H](O6)N7C=C(C(=O)NC7=O)C)OP(=S)([O-])OC[C@@H]8[C@H](C[C@@H](O8)N9C=CC(=NC9=O)N)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)([O-])OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C196H230N68Na19O105P19S19
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

331257-53-5

3.3.2 DSSTox Substance ID

3.3.3 NCI Thesaurus Code

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
6853 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
28
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
144
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
116
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
6850.2579809 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
6848.2512713 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
2900 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
426
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
18900
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
60
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
20
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Chemical Vendors

7 Associated Disorders and Diseases

8 Literature

8.1 Chemical Co-Occurrences in Literature

8.2 Chemical-Gene Co-Occurrences in Literature

8.3 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 Chemical Co-Occurrences in Patents

9.3 Chemical-Disease Co-Occurrences in Patents

9.4 Chemical-Gene Co-Occurrences in Patents

10 Interactions and Pathways

10.1 Chemical-Target Interactions

11 Classification

11.1 NCI Thesaurus Tree

11.2 ChemIDplus

11.3 EPA DSSTox Classification

12 Information Sources

CONTENTS