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

C21H32ClN4O7P — CID 154977231

IUPAC3-[[(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
SMILESCCC(CC)(C[C@H]1O[C@H]2C(n3cnc4c(Cl)ncnc43)[C@@]2(O)[C@@H]1O)OP(=O)(O)C(O)(CC)CC
InChIInChI=1S/C21H32ClN4O7P/c1-5-19(6-2,33-34(30,31)20(28,7-3)8-4)9-12-15(27)21(29)14(16(21)32-12)26-11-25-13-17(22)23-10-24-18(13)26/h10-12,14-16,27-29H,5-9H2,1-4H3,(H,30,31)/t12-,14?,15-,16+,21-/m1/s1
InChIKeyWBGPGLNFPWSYEN-VRLALDKJSA-N
MW518.94 g/mol
LogP2.55
Rot. Bonds10

About 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

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 (PubChem CID 154977231) has the molecular formula C21H32ClN4O7P and a molecular weight of 518.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID154977231
Molecular FormulaC21H32ClN4O7P
Molecular Weight518.94 g/mol
Exact Mass518.17
IUPAC Name3-[[(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
SMILESCCC(CC)(C[C@H]1O[C@H]2C(n3cnc4c(Cl)ncnc43)[C@@]2(O)[C@@H]1O)OP(=O)(O)C(O)(CC)CC
InChIInChI=1S/C21H32ClN4O7P/c1-5-19(6-2,33-34(30,31)20(28,7-3)8-4)9-12-15(27)21(29)14(16(21)32-12)26-11-25-13-17(22)23-10-24-18(13)26/h10-12,14-16,27-29H,5-9H2,1-4H3,(H,30,31)/t12-,14?,15-,16+,21-/m1/s1
InChIKeyWBGPGLNFPWSYEN-VRLALDKJSA-N
XLogP2.55
TPSA160.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.94
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[1-[5-(6-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(3-hydroxypentan-3-yl)phosphinic acid
CID 123177221
[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-[[(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
[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
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
[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)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
disodium;[5-(6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 22556887
3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 146606599
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(1R,2R,4R,5R)-2-(6-chloropurin-9-yl)-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-1,5-diol
CID 22876977

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)(C[C@H]1O[C@H]2C(n3cnc4c(Cl)ncnc43)[C@@]2(O)[C@@H]1O)OP(=O)(O)C(O)(CC)CC.
What is the InChIKey of 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?
The InChIKey is WBGPGLNFPWSYEN-VRLALDKJSA-N. The full InChI is InChI=1S/C21H32ClN4O7P/c1-5-19(6-2,33-34(30,31)20(28,7-3)8-4)9-12-15(27)21(29)14(16(21)32-12)26-11-25-13-17(22)23-10-24-18(13)26/h10-12,14-16,27-29H,5-9H2,1-4H3,(H,30,31)/t12-,14?,15-,16+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.94 g/mol, XLogP of 2.55, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154977231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).