2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

C20H24N10O10PS2- — CID 164685953

IUPAC2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2OC(COP(=S)([S-])OC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3O)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C20H25N10O10PS2/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-10(33)9(32)6(39-17)2-37-41(42,43)40-12-5(1-31)38-18(11(12)34)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,42,43)(H3,21,25,27,35)(H3,22,26,28,36)/p-1
InChIKeyVBZOSZQQOHCWPV-UHFFFAOYSA-M
MW659.58 g/mol
LogP-3.54
Rot. Bonds8

About 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 164685953) has the molecular formula C20H24N10O10PS2- and a molecular weight of 659.58 g/mol. Its IUPAC name is 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID164685953
Molecular FormulaC20H24N10O10PS2-
Molecular Weight659.58 g/mol
Exact Mass659.09
IUPAC Name2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C2OC(COP(=S)([S-])OC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3O)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C20H25N10O10PS2/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-10(33)9(32)6(39-17)2-37-41(42,43)40-12-5(1-31)38-18(11(12)34)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,42,43)(H3,21,25,27,35)(H3,22,26,28,36)/p-1
InChIKeyVBZOSZQQOHCWPV-UHFFFAOYSA-M
XLogP-3.54
TPSA297.02 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.58
LogP ≤ 5-3.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136594144
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-sulfidophosphinothioyl]oxy-oxidophosphoryl] phosphate
CID 137279646
2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 135508741
Guanosine-3'-monophosphate disodium
CID 170847403
CID 137179828
CID 137179828
CID 135887834
CID 135887834
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 136727680
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136763000
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (CID 164685953) is 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2C2OC(COP(=S)([S-])OC3C(CO)OC(n4cnc5c(=O)[nH]c(N)nc54)C3O)C(O)C2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is VBZOSZQQOHCWPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N10O10PS2/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-10(33)9(32)6(39-17)2-37-41(42,43)40-12-5(1-31)38-18(11(12)34)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,42,43)(H3,21,25,27,35)(H3,22,26,28,36)/p-1.
What are the key properties of 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 659.58 g/mol, XLogP of -3.54, 8 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfidophosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 164685953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).