CID 129247161

C6H8N3O3P — CID 129247161

IUPAC—
SMILESCc1ncc(COP(=O)=O)c(N)n1
InChIInChI=1S/C6H8N3O3P/c1-4-8-2-5(6(7)9-4)3-12-13(10)11/h2H,3H2,1H3,(H2,7,8,9)
InChIKeyPJBWSPYFENGYSK-UHFFFAOYSA-N
MW201.12 g/mol
LogP0.97
Rot. Bonds3

About CID 129247161

CID 129247161 (PubChem CID 129247161) has the molecular formula C6H8N3O3P and a molecular weight of 201.12 g/mol.

Molecular Properties

Compound NameCID 129247161
PubChem CID129247161
Molecular FormulaC6H8N3O3P
Molecular Weight201.12 g/mol
Exact Mass201.03
IUPAC Name—
SMILESCc1ncc(COP(=O)=O)c(N)n1
InChIInChI=1S/C6H8N3O3P/c1-4-8-2-5(6(7)9-4)3-12-13(10)11/h2H,3H2,1H3,(H2,7,8,9)
InChIKeyPJBWSPYFENGYSK-UHFFFAOYSA-N
XLogP0.97
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.12
LogP ≤ 50.97
H-Bond Donors ≤ 51
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 CID 129247161?
The IUPAC name of CID 129247161 (CID 129247161) is not available.
What is the SMILES notation for CID 129247161?
The canonical SMILES for CID 129247161 is Cc1ncc(COP(=O)=O)c(N)n1.
What is the InChIKey of CID 129247161?
The InChIKey is PJBWSPYFENGYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N3O3P/c1-4-8-2-5(6(7)9-4)3-12-13(10)11/h2H,3H2,1H3,(H2,7,8,9).
What are the key properties of CID 129247161?
CID 129247161 has a molecular weight of 201.12 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129247161 is sourced from PubChem (CID 129247161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).