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

C10H16N5O5P — CID 135508803

IUPAC[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid
SMILESCC[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C10H16N5O5P/c1-2-6(20-5-21(17,18)19)3-15-4-12-7-8(15)13-10(11)14-9(7)16/h4,6H,2-3,5H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t6-/m1/s1
InChIKeyPWEKZSNCCQYJPN-ZCFIWIBFSA-N
MW317.24 g/mol
LogP-0.37
Rot. Bonds6

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

[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid (PubChem CID 135508803) has the molecular formula C10H16N5O5P and a molecular weight of 317.24 g/mol. Its IUPAC name is [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid
PubChem CID135508803
Molecular FormulaC10H16N5O5P
Molecular Weight317.24 g/mol
Exact Mass317.09
IUPAC Name[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid
SMILESCC[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C10H16N5O5P/c1-2-6(20-5-21(17,18)19)3-15-4-12-7-8(15)13-10(11)14-9(7)16/h4,6H,2-3,5H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t6-/m1/s1
InChIKeyPWEKZSNCCQYJPN-ZCFIWIBFSA-N
XLogP-0.37
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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)butan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid (CID 135508803) is [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid is CC[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O.
What is the InChIKey of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid?
The InChIKey is PWEKZSNCCQYJPN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H16N5O5P/c1-2-6(20-5-21(17,18)19)3-15-4-12-7-8(15)13-10(11)14-9(7)16/h4,6H,2-3,5H2,1H3,(H2,17,18,19)(H3,11,13,14,16)/t6-/m1/s1.
What are the key properties of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid?
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid has a molecular weight of 317.24 g/mol, XLogP of -0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)butan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135508803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).