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

C16H24ClN4O3P — CID 162077375

IUPAC9-[(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
SMILESC=P(C)(C)CC(C)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](Cl)[C@@H]1O
InChIInChI=1S/C16H24ClN4O3P/c1-8(6-25(3,4)5)13-12(22)10(17)16(24-13)21-7-18-11-14(21)19-9(2)20-15(11)23/h7-8,10,12-13,16,22H,3,6H2,1-2,4-5H3,(H,19,20,23)/t8?,10-,12+,13-,16-/m1/s1
InChIKeyOWTWSKOSXMRWTH-AKHDXOTNSA-N
MW386.82 g/mol
LogP1.64
Rot. Bonds4

About 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

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 (PubChem CID 162077375) has the molecular formula C16H24ClN4O3P and a molecular weight of 386.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID162077375
Molecular FormulaC16H24ClN4O3P
Molecular Weight386.82 g/mol
Exact Mass386.13
IUPAC Name9-[(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
SMILESC=P(C)(C)CC(C)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](Cl)[C@@H]1O
InChIInChI=1S/C16H24ClN4O3P/c1-8(6-25(3,4)5)13-12(22)10(17)16(24-13)21-7-18-11-14(21)19-9(2)20-15(11)23/h7-8,10,12-13,16,22H,3,6H2,1-2,4-5H3,(H,19,20,23)/t8?,10-,12+,13-,16-/m1/s1
InChIKeyOWTWSKOSXMRWTH-AKHDXOTNSA-N
XLogP1.64
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-iodo-2-methyl-1H-purin-6-one
CID 158541198
9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 161169943
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,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136509460
9-[(2R,3R,4S)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136931460
2-amino-9-[(2R,3S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136597893
CID 167637273
CID 167637273
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 137282430
2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136504383
2-(dimethylamino)-9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 137213288
9-[(1R,3R,4R,7R)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
CID 136931458
2-(butylamino)-9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one;(2R,3R)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-ethoxy-2-methylpurin-9-yl)oxolan-3-ol;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(ethylamino)-1H-purin-6-one;9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-(propylamino)-1H-purin-6-one;(2R,3S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-(6-methoxy-2-methylpurin-9-yl)oxolane-3,4-diol
CID 161247213

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=P(C)(C)CC(C)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)[C@H](Cl)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is OWTWSKOSXMRWTH-AKHDXOTNSA-N. The full InChI is InChI=1S/C16H24ClN4O3P/c1-8(6-25(3,4)5)13-12(22)10(17)16(24-13)21-7-18-11-14(21)19-9(2)20-15(11)23/h7-8,10,12-13,16,22H,3,6H2,1-2,4-5H3,(H,19,20,23)/t8?,10-,12+,13-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 386.82 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162077375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).