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2NH2(C3) oligonucleotide

PubChem CID
16133923
Structure
2NH2(C3) oligonucleotide_small.png
Molecular Formula
Synonyms
  • 2NH2(C3) oligonucleotide
  • 1,2-Diaminopropane oligonucleotide(pTGGCGTACTCACCAGTCGCCGC)
  • 130237-37-5
  • DNA, d(T-G-G-C-G-T-A-C-T-C-A-C-C-A-G-T-C-G-C-C-G-C), 5'-(hydrogen (2-aminopropyl)phosphoramidate)
  • DNA, d(T-G-G-C-G-T-A-C-T-C-A-C-C-A-G-T-C-G-C-C-G-C), 5'-[hydrogen (2-aminopropyl)phosphoramidate]
Molecular Weight
6808 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-07-04
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2NH2(C3) oligonucleotide.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-(2-aminopropyl)phosphonamidic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C214H278N82O133P22/c1-85-47-284(211(317)271-186(85)298)152-33-99(113(396-152)52-365-430(321,322)249-46-89(5)215)417-440(341,342)384-70-131-111(45-164(406-131)296-84-248-173-185(296)264-201(233)270-195(173)307)429-451(363,364)386-72-133-108(42-161(408-133)293-81-245-170-182(293)261-198(230)267-192(170)304)426-447(355,356)374-60-121-98(32-151(395-121)283-23-14-142(224)258-210(283)316)416-439(339,340)383-69-130-109(43-162(405-130)294-82-246-171-183(294)262-199(231)268-193(171)305)427-448(357,358)377-63-124-102(36-155(399-124)287-50-88(4)189(301)274-214(287)320)420-443(347,348)380-66-127-104(38-157(402-127)289-77-241-166-175(226)235-74-238-178(166)289)423-445(351,352)372-58-119-93(27-146(393-119)278-18-9-137(219)253-205(278)311)411-434(329,330)375-61-122-100(34-153(397-122)285-48-86(2)187(299)272-212(285)318)418-441(343,344)369-55-116-96(30-149(390-116)281-21-12-140(222)256-208(281)314)413-436(333,334)378-64-125-103(37-156(400-125)288-76-240-165-174(225)234-73-237-177(165)288)422-444(349,350)371-57-118-91(25-144(392-118)276-16-7-135(217)251-203(276)309)409-432(325,326)367-53-114-94(28-147(388-114)279-19-10-138(220)254-206(279)312)412-435(331,332)379-65-126-105(39-158(401-126)290-78-242-167-176(227)236-75-239-179(167)290)424-450(361,362)385-71-132-110(44-163(407-132)295-83-247-172-184(295)263-200(232)269-194(172)306)428-449(359,360)376-62-123-101(35-154(398-123)286-49-87(3)188(300)273-213(286)319)419-442(345,346)370-56-117-97(31-150(391-117)282-22-13-141(223)257-209(282)315)415-438(337,338)382-68-129-107(41-160(404-129)292-80-244-169-181(292)260-197(229)266-191(169)303)425-446(353,354)373-59-120-92(26-145(394-120)277-17-8-136(218)252-204(277)310)410-433(327,328)368-54-115-95(29-148(389-115)280-20-11-139(221)255-207(280)313)414-437(335,336)381-67-128-106(40-159(403-128)291-79-243-168-180(291)259-196(228)265-190(168)302)421-431(323,324)366-51-112-90(297)24-143(387-112)275-15-6-134(216)250-202(275)308/h6-23,47-50,73-84,89-133,143-164,297H,24-46,51-72,215H2,1-5H3,(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H2,216,250,308)(H2,217,251,309)(H2,218,252,310)(H2,219,253,311)(H2,220,254,312)(H2,221,255,313)(H2,222,256,314)(H2,223,257,315)(H2,224,258,316)(H2,225,234,237)(H2,226,235,238)(H2,227,236,239)(H2,249,321,322)(H,271,298,317)(H,272,299,318)(H,273,300,319)(H,274,301,320)(H3,228,259,265,302)(H3,229,260,266,303)(H3,230,261,267,304)(H3,231,262,268,305)(H3,232,263,269,306)(H3,233,264,270,307)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

JLAQMYUBJFVBIC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NCC(C)N)O)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OCC9C(CC(O9)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C214H278N82O133P22
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

130237-37-5

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
6808 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
-49.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
53
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
159
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
133
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
6807.1805452 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
6805.1738355 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
2930Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
451
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
21100
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
67
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChemIDplus

8 Information Sources

CONTENTS