2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one

C18H18N5O3P — CID 143522342

IUPAC2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one
SMILESNc1nc2c(nc(C#Cc3ccc(P)cc3)n2C2CCC(CO)O2)c(=O)[nH]1
InChIInChI=1S/C18H18N5O3P/c19-18-21-16-15(17(25)22-18)20-13(7-3-10-1-5-12(27)6-2-10)23(16)14-8-4-11(9-24)26-14/h1-2,5-6,11,14,24H,4,8-9,27H2,(H3,19,21,22,25)
InChIKeyAPPMDWAUMJXYFD-UHFFFAOYSA-N
MW383.35 g/mol
LogP0.27
Rot. Bonds2

About 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one

2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one (PubChem CID 143522342) has the molecular formula C18H18N5O3P and a molecular weight of 383.35 g/mol. Its IUPAC name is 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one
PubChem CID143522342
Molecular FormulaC18H18N5O3P
Molecular Weight383.35 g/mol
Exact Mass383.11
IUPAC Name2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one
SMILESNc1nc2c(nc(C#Cc3ccc(P)cc3)n2C2CCC(CO)O2)c(=O)[nH]1
InChIInChI=1S/C18H18N5O3P/c19-18-21-16-15(17(25)22-18)20-13(7-3-10-1-5-12(27)6-2-10)23(16)14-8-4-11(9-24)26-14/h1-2,5-6,11,14,24H,4,8-9,27H2,(H3,19,21,22,25)
InChIKeyAPPMDWAUMJXYFD-UHFFFAOYSA-N
XLogP0.27
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-phenylethynyl)-1H-purin-6-one
CID 154717139
2-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-8-[(8-nitropyren-1-yl)amino]-1H-purin-6-one
CID 137219737
8-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136663246
2-amino-9-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]-1H-purin-6-one
CID 135565717
2-amino-5-fluoro-7-[5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanol
CID 164882319
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
2-amino-9-[(2R,5S)-5-(hydrazinylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213095
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
CID 170608283
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
[(3aR,4R,6R,6aR)-4-[2-amino-8-[2-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]ethynyl]-6-oxo-1H-purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl tert-butyl carbonate
CID 177459049
9-[(2S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132957

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one (CID 143522342) is 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one is Nc1nc2c(nc(C#Cc3ccc(P)cc3)n2C2CCC(CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one?
The InChIKey is APPMDWAUMJXYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N5O3P/c19-18-21-16-15(17(25)22-18)20-13(7-3-10-1-5-12(27)6-2-10)23(16)14-8-4-11(9-24)26-14/h1-2,5-6,11,14,24H,4,8-9,27H2,(H3,19,21,22,25).
What are the key properties of 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one?
2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one has a molecular weight of 383.35 g/mol, XLogP of 0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-8-[2-(4-phosphanylphenyl)ethynyl]-1H-purin-6-one is sourced from PubChem (CID 143522342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).