[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

C9H14N5O6P — CID 135542258

IUPAC[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2C[C@H](CO)OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1
InChIKeyVXDNQJCXIVLMQW-RXMQYKEDSA-N
MW319.21 g/mol
LogP-1.79
Rot. Bonds6

About [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (PubChem CID 135542258) has the molecular formula C9H14N5O6P and a molecular weight of 319.21 g/mol. Its IUPAC name is [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
PubChem CID135542258
Molecular FormulaC9H14N5O6P
Molecular Weight319.21 g/mol
Exact Mass319.07
IUPAC Name[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNc1nc2c(ncn2C[C@H](CO)OCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1
InChIKeyVXDNQJCXIVLMQW-RXMQYKEDSA-N
XLogP-1.79
TPSA176.58 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (CID 135542258) is [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is Nc1nc2c(ncn2C[C@H](CO)OCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The InChIKey is VXDNQJCXIVLMQW-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H14N5O6P/c10-9-12-7-6(8(16)13-9)11-3-14(7)1-5(2-15)20-4-21(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)/t5-/m1/s1.
What are the key properties of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid has a molecular weight of 319.21 g/mol, XLogP of -1.79, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135542258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).