9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one

C16H24IN4O4P — CID 158541198

IUPAC9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one
SMILESC=P(C)(C)CC(C)[C@H]1O[C@@H](n2c(I)nc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H24IN4O4P/c1-7(6-26(3,4)5)12-10(22)11(23)15(25-12)21-13-9(20-16(21)17)14(24)19-8(2)18-13/h7,10-12,15,22-23H,3,6H2,1-2,4-5H3,(H,18,19,24)/t7?,10-,11+,12+,15+/m0/s1
InChIKeyYRPGDPZBHKLAEO-UAWNNTJMSA-N
MW494.27 g/mol
LogP1.00
Rot. Bonds4

About 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one

9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one (PubChem CID 158541198) has the molecular formula C16H24IN4O4P and a molecular weight of 494.27 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one
PubChem CID158541198
Molecular FormulaC16H24IN4O4P
Molecular Weight494.27 g/mol
Exact Mass494.06
IUPAC Name9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one
SMILESC=P(C)(C)CC(C)[C@H]1O[C@@H](n2c(I)nc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H24IN4O4P/c1-7(6-26(3,4)5)12-10(22)11(23)15(25-12)21-13-9(20-16(21)17)14(24)19-8(2)18-13/h7,10-12,15,22-23H,3,6H2,1-2,4-5H3,(H,18,19,24)/t7?,10-,11+,12+,15+/m0/s1
InChIKeyYRPGDPZBHKLAEO-UAWNNTJMSA-N
XLogP1.00
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.27
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-ethyl-2-methyl-1H-purin-6-one
CID 159498039
9-[(2R,3R,4R,5R)-3-chloro-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one
CID 162077375
9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one
CID 137213287
9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propyl-1H-purin-6-one
CID 137213293
(2R,3R,4S,5R)-2-(7-amino-2-ethylimidazo[4,5-b]pyridin-3-yl)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159526008
(2R,3R,4S,5R)-2-(7-amino-2-methylsulfanylimidazo[4,5-b]pyridin-3-yl)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 162201834
9-(3,4-dihydroxyoxolan-2-yl)-8-fluoro-2-methyl-1H-purin-6-one
CID 141446003
8-bromo-9-(3,4-dihydroxyoxolan-2-yl)-2-methyl-1H-purin-6-one
CID 141446008
(2R,3R,4S,5R)-2-(4-amino-2-methylidenepyrimidin-1-yl)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159232284
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136509460
(2R,3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]oxolane-3,4-diol
CID 159935721
8-bromo-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;8-butylsulfanyl-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;8-chloro-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-8-ethylsulfanyl-2-methyl-1H-purin-6-one;9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-8-fluoro-2-methyl-1H-purin-6-one;9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one;9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-methylsulfanyl-1H-purin-6-one;9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-pentylsulfanyl-1H-purin-6-one;9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propylsulfanyl-1H-purin-6-one;9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-sulfanylidene-1,7-dihydropurin-6-one
CID 161370231

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one (CID 158541198) is 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one is C=P(C)(C)CC(C)[C@H]1O[C@@H](n2c(I)nc3c(=O)[nH]c(C)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one?
The InChIKey is YRPGDPZBHKLAEO-UAWNNTJMSA-N. The full InChI is InChI=1S/C16H24IN4O4P/c1-7(6-26(3,4)5)12-10(22)11(23)15(25-12)21-13-9(20-16(21)17)14(24)19-8(2)18-13/h7,10-12,15,22-23H,3,6H2,1-2,4-5H3,(H,18,19,24)/t7?,10-,11+,12+,15+/m0/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one?
9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one has a molecular weight of 494.27 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-5-[1-[dimethyl(methylidene)-λ5-phosphanyl]propan-2-yl]-3,4-dihydroxyoxolan-2-yl]-8-iodo-2-methyl-1H-purin-6-one is sourced from PubChem (CID 158541198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).