[(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid

C9H15N4O5P — CID 135965981

IUPAC[(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
SMILESC[C@H](CN1CNc2c1nc[nH]c2=O)OCP(=O)(O)O
InChIInChI=1S/C9H15N4O5P/c1-6(18-5-19(15,16)17)2-13-4-12-7-8(13)10-3-11-9(7)14/h3,6,12H,2,4-5H2,1H3,(H,10,11,14)(H2,15,16,17)/t6-/m1/s1
InChIKeyDTXUJXDRDGCZSO-ZCFIWIBFSA-N
MW290.22 g/mol
LogP-0.50
Rot. Bonds5

About [(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid

[(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid (PubChem CID 135965981) has the molecular formula C9H15N4O5P and a molecular weight of 290.22 g/mol. Its IUPAC name is [(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
PubChem CID135965981
Molecular FormulaC9H15N4O5P
Molecular Weight290.22 g/mol
Exact Mass290.08
IUPAC Name[(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid
SMILESC[C@H](CN1CNc2c1nc[nH]c2=O)OCP(=O)(O)O
InChIInChI=1S/C9H15N4O5P/c1-6(18-5-19(15,16)17)2-13-4-12-7-8(13)10-3-11-9(7)14/h3,6,12H,2,4-5H2,1H3,(H,10,11,14)(H2,15,16,17)/t6-/m1/s1
InChIKeyDTXUJXDRDGCZSO-ZCFIWIBFSA-N
XLogP-0.50
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid (CID 135965981) is [(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid is C[C@H](CN1CNc2c1nc[nH]c2=O)OCP(=O)(O)O.
What is the InChIKey of [(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
The InChIKey is DTXUJXDRDGCZSO-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H15N4O5P/c1-6(18-5-19(15,16)17)2-13-4-12-7-8(13)10-3-11-9(7)14/h3,6,12H,2,4-5H2,1H3,(H,10,11,14)(H2,15,16,17)/t6-/m1/s1.
What are the key properties of [(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid?
[(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid has a molecular weight of 290.22 g/mol, XLogP of -0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(6-oxo-7,8-dihydro-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 135965981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).