[1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

C16H24ClN4O7P — CID 122592767

IUPAC[1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
SMILESCC(C)(C[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O
InChIInChI=1S/C16H24ClN4O7P/c1-15(2,28-29(25,26)16(3,4)24)5-8-10(22)11(23)14(27-8)21-7-20-9-12(17)18-6-19-13(9)21/h6-8,10-11,14,22-24H,5H2,1-4H3,(H,25,26)/t8-,10-,11-,14-/m1/s1
InChIKeySHZIAJPIKAMGRW-IDTAVKCVSA-N
MW450.82 g/mol
LogP1.20
Rot. Bonds6

About [1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid

[1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (PubChem CID 122592767) has the molecular formula C16H24ClN4O7P and a molecular weight of 450.82 g/mol. Its IUPAC name is [1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
PubChem CID122592767
Molecular FormulaC16H24ClN4O7P
Molecular Weight450.82 g/mol
Exact Mass450.11
IUPAC Name[1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
SMILESCC(C)(C[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O
InChIInChI=1S/C16H24ClN4O7P/c1-15(2,28-29(25,26)16(3,4)24)5-8-10(22)11(23)14(27-8)21-7-20-9-12(17)18-6-19-13(9)21/h6-8,10-11,14,22-24H,5H2,1-4H3,(H,25,26)/t8-,10-,11-,14-/m1/s1
InChIKeySHZIAJPIKAMGRW-IDTAVKCVSA-N
XLogP1.20
TPSA160.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.82
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2R,3S,4R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 90395459
3-[[(3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 129144611
disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 22556887
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
[1-[5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 123417421
[[(2S,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl] dihydrogen phosphate
CID 87585586
[1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 123177221
3-[[(1S,3R,4R,5R)-6-(6-chloropurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 154977231
2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 123301430
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
3-[[(2S,3S,4R,5R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 163569824
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The IUPAC name of [1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid (CID 122592767) is [1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid.
What is the SMILES notation for [1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The canonical SMILES for [1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is CC(C)(C[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(C)(C)O.
What is the InChIKey of [1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
The InChIKey is SHZIAJPIKAMGRW-IDTAVKCVSA-N. The full InChI is InChI=1S/C16H24ClN4O7P/c1-15(2,28-29(25,26)16(3,4)24)5-8-10(22)11(23)14(27-8)21-7-20-9-12(17)18-6-19-13(9)21/h6-8,10-11,14,22-24H,5H2,1-4H3,(H,25,26)/t8-,10-,11-,14-/m1/s1.
What are the key properties of [1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid?
[1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid has a molecular weight of 450.82 g/mol, XLogP of 1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid is sourced from PubChem (CID 122592767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).