[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate

C9H18N5O12P3 — CID 136602085

About [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate

[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate (PubChem CID 136602085) has the molecular formula C9H18N5O12P3 and a molecular weight of 481.19 g/mol. Its IUPAC name is [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
• PubChem CID: 136602085
• Molecular Formula: C9H18N5O12P3
• Molecular Weight: 481.19 g/mol
• Exact Mass: 481.02
• IUPAC Name: [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
• SMILES: C[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O.O=P(O)(O)OP(=O)(O)O
• InChI: InChI=1S/C9H14N5O5P.H4O7P2/c1-5(19-4-20(16,17)18)2-14-3-11-6-7(14)12-9(10)13-8(6)15;1-8(2,3)7-9(4,5)6/h3,5H,2,4H2,1H3,(H2,16,17,18)(H3,10,12,13,15);(H2,1,2,3)(H2,4,5,6)/t5-;/m1./s1
• InChIKey: RKPMTOSELYLSLE-NUBCRITNSA-N
• XLogP: -1.57
• TPSA: 280.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.19
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate?

The IUPAC name of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate (CID 136602085) is [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate.

What is the SMILES notation for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate?

The canonical SMILES for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate is C[C@H](Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O.O=P(O)(O)OP(=O)(O)O.

What is the InChIKey of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate?

The InChIKey is RKPMTOSELYLSLE-NUBCRITNSA-N. The full InChI is InChI=1S/C9H14N5O5P.H4O7P2/c1-5(19-4-20(16,17)18)2-14-3-11-6-7(14)12-9(10)13-8(6)15;1-8(2,3)7-9(4,5)6/h3,5H,2,4H2,1H3,(H2,16,17,18)(H3,10,12,13,15);(H2,1,2,3)(H2,4,5,6)/t5-;/m1./s1.

What are the key properties of [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate?

[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate has a molecular weight of 481.19 g/mol, XLogP of -1.57, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate is sourced from PubChem (CID 136602085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).