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P-dThd-P-rGuo-P-rGuo

PubChem CID
136834068
Structure
P-dThd-P-rGuo-P-rGuo_small.png
Molecular Formula
Molecular Weight
1012.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-01-25
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
P-dThd-P-rGuo-P-rGuo.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

IUPAC Condensed
P-dThd-P-rGuo-P-rGuo
Sequence
NGG
HELM
RNA1{P[dR](T).PR(G).PR(G)}$$$$
IUPAC
5'-phosphono-thymidylyl-(3'->5')-guanylyl-(3'->5')-guanosine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C30H39N12O22P3/c1-9-3-40(30(49)39-23(9)46)14-2-10(11(60-14)4-57-65(50,51)52)63-66(53,54)59-6-13-20(19(45)27(62-13)42-8-34-16-22(42)36-29(32)38-25(16)48)64-67(55,56)58-5-12-17(43)18(44)26(61-12)41-7-33-15-21(41)35-28(31)37-24(15)47/h3,7-8,10-14,17-20,26-27,43-45H,2,4-6H2,1H3,(H,53,54)(H,55,56)(H,39,46,49)(H2,50,51,52)(H3,31,35,37,47)(H3,32,36,38,48)/t10-,11+,12+,13+,14+,17+,18+,19+,20+,26+,27+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

AOQHEOSZAZKAPA-CYHZZWHKSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C30H39N12O22P3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 Nikkaji Number

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1012.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-9.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
26
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1012.15147191 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1012.15147191 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
487Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
67
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2240
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
11
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Information Sources

CONTENTS