2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one

C23H31N10O10P — CID 155094490

IUPAC2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CCC(O)OC[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]cnc54)O[C@@H]3COP)[C@@H](N)[C@H]2OO)c(=O)[nH]1
InChIInChI=1S/C23H31N10O10P/c24-12-9(41-22(16(12)43-38)33-7-29-14-18(33)30-23(25)31-20(14)37)1-2-11(34)39-3-8-10(4-40-44)42-21(15(8)35)32-6-28-13-17(32)26-5-27-19(13)36/h5-12,15-16,21-22,34-35,38H,1-4,24,44H2,(H,26,27,36)(H3,25,30,31,37)/t8-,9-,10-,11?,12-,15-,16-,21-,22-/m1/s1
InChIKeyCPXVPWMBVQTGLE-CQWVBJGZSA-N
MW638.54 g/mol
LogP-2.29
Rot. Bonds11

About 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 155094490) has the molecular formula C23H31N10O10P and a molecular weight of 638.54 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID155094490
Molecular FormulaC23H31N10O10P
Molecular Weight638.54 g/mol
Exact Mass638.20
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CCC(O)OC[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]cnc54)O[C@@H]3COP)[C@@H](N)[C@H]2OO)c(=O)[nH]1
InChIInChI=1S/C23H31N10O10P/c24-12-9(41-22(16(12)43-38)33-7-29-14-18(33)30-23(25)31-20(14)37)1-2-11(34)39-3-8-10(4-40-44)42-21(15(8)35)32-6-28-13-17(32)26-5-27-19(13)36/h5-12,15-16,21-22,34-35,38H,1-4,24,44H2,(H,26,27,36)(H3,25,30,31,37)/t8-,9-,10-,11?,12-,15-,16-,21-,22-/m1/s1
InChIKeyCPXVPWMBVQTGLE-CQWVBJGZSA-N
XLogP-2.29
TPSA286.02 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.54
LogP ≤ 5-2.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 137123259
2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155083162
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);bis(9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one)
CID 173295740
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 174258871
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one
CID 155083180
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(ethoxymethyl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 169308653
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;7H-purine
CID 174610820
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(2-propoxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 169308783

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one (CID 155094490) is 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@H](CCC(O)OC[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]cnc54)O[C@@H]3COP)[C@@H](N)[C@H]2OO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is CPXVPWMBVQTGLE-CQWVBJGZSA-N. The full InChI is InChI=1S/C23H31N10O10P/c24-12-9(41-22(16(12)43-38)33-7-29-14-18(33)30-23(25)31-20(14)37)1-2-11(34)39-3-8-10(4-40-44)42-21(15(8)35)32-6-28-13-17(32)26-5-27-19(13)36/h5-12,15-16,21-22,34-35,38H,1-4,24,44H2,(H,26,27,36)(H3,25,30,31,37)/t8-,9-,10-,11?,12-,15-,16-,21-,22-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 638.54 g/mol, XLogP of -2.29, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-4-amino-3-hydroperoxy-5-[3-hydroxy-3-[[(2S,3S,4R,5R)-4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]propyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 155094490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).