2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C21H27N10O9PS — CID 137149137

IUPAC2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(COP(O)(=S)O[C@@H]1C[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21)O[C@H]([C@H]1COO1)n1cnc2c(N)ncnc21
InChIInChI=1S/C21H27N10O9PS/c1-9(37-20(12-5-35-39-12)30-7-26-13-15(22)24-6-25-16(13)30)4-36-41(34,42)40-11-2-10(3-32)38-19(11)31-8-27-14-17(31)28-21(23)29-18(14)33/h6-12,19-20,32H,2-5H2,1H3,(H,34,42)(H2,22,24,25)(H3,23,28,29,33)/t9?,10-,11+,12+,19+,20+,41?/m0/s1
InChIKeyOVDVGWNLTUWQSM-VOZSLFEKSA-N
MW626.55 g/mol
LogP-0.74
Rot. Bonds11

About 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 137149137) has the molecular formula C21H27N10O9PS and a molecular weight of 626.55 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID137149137
Molecular FormulaC21H27N10O9PS
Molecular Weight626.55 g/mol
Exact Mass626.14
IUPAC Name2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(COP(O)(=S)O[C@@H]1C[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21)O[C@H]([C@H]1COO1)n1cnc2c(N)ncnc21
InChIInChI=1S/C21H27N10O9PS/c1-9(37-20(12-5-35-39-12)30-7-26-13-15(22)24-6-25-16(13)30)4-36-41(34,42)40-11-2-10(3-32)38-19(11)31-8-27-14-17(31)28-21(23)29-18(14)33/h6-12,19-20,32H,2-5H2,1H3,(H,34,42)(H2,22,24,25)(H3,23,28,29,33)/t9?,10-,11+,12+,19+,20+,41?/m0/s1
InChIKeyOVDVGWNLTUWQSM-VOZSLFEKSA-N
XLogP-0.74
TPSA255.05 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.55
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 137149054
2-amino-9-[(2R,3R,5S)-3-[[(2R,3R,4S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137149226
2-amino-9-[(2R,3R,5S)-3-[2-[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137123416
2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132654
2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137123485
[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
CID 163683085
[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[[[(2R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 158338721
[(2R,5R)-5-[[[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 174256933
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluoro-4-methyloxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 163434444
5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137149237
[(2R,4S,5R)-2-[[[(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137149298
2-amino-9-[(2R,3R,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(fluoromethyl)-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 147653151

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 137149137) is 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is CC(COP(O)(=S)O[C@@H]1C[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21)O[C@H]([C@H]1COO1)n1cnc2c(N)ncnc21.
What is the InChIKey of 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is OVDVGWNLTUWQSM-VOZSLFEKSA-N. The full InChI is InChI=1S/C21H27N10O9PS/c1-9(37-20(12-5-35-39-12)30-7-26-13-15(22)24-6-25-16(13)30)4-36-41(34,42)40-11-2-10(3-32)38-19(11)31-8-27-14-17(31)28-21(23)29-18(14)33/h6-12,19-20,32H,2-5H2,1H3,(H,34,42)(H2,22,24,25)(H3,23,28,29,33)/t9?,10-,11+,12+,19+,20+,41?/m0/s1.
What are the key properties of 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 626.55 g/mol, XLogP of -0.74, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,5S)-3-[2-[(R)-(6-aminopurin-9-yl)-[(3R)-dioxetan-3-yl]methoxy]propoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137149137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).