[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid

C11H20N5O6P — CID 135505390

IUPAC[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
SMILESCP(=O)(O)OC[C@H]1O[C@@H](N2CNC3=C2NCN=C3N)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H20N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h5,7-8,11,14-15,17-18H,2-4H2,1H3,(H2,12,13)(H,19,20)/t5-,7-,8-,11-/m1/s1
InChIKeyKTAXISQYKSJJFC-IOSLPCCCSA-N
MW349.28 g/mol
LogP-2.79
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid

[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid (PubChem CID 135505390) has the molecular formula C11H20N5O6P and a molecular weight of 349.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
PubChem CID135505390
Molecular FormulaC11H20N5O6P
Molecular Weight349.28 g/mol
Exact Mass349.12
IUPAC Name[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
SMILESCP(=O)(O)OC[C@H]1O[C@@H](N2CNC3=C2NCN=C3N)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H20N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h5,7-8,11,14-15,17-18H,2-4H2,1H3,(H2,12,13)(H,19,20)/t5-,7-,8-,11-/m1/s1
InChIKeyKTAXISQYKSJJFC-IOSLPCCCSA-N
XLogP-2.79
TPSA161.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.28
LogP ≤ 5-2.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid (CID 135505390) is [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid is CP(=O)(O)OC[C@H]1O[C@@H](N2CNC3=C2NCN=C3N)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid?
The InChIKey is KTAXISQYKSJJFC-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H20N5O6P/c1-23(19,20)21-2-5-7(17)8(18)11(22-5)16-4-15-6-9(12)13-3-14-10(6)16/h5,7-8,11,14-15,17-18H,2-4H2,1H3,(H2,12,13)(H,19,20)/t5-,7-,8-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid?
[(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid has a molecular weight of 349.28 g/mol, XLogP of -2.79, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-amino-2,3,7,8-tetrahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 135505390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).