CID 66817606

C6H8N3O2P — CID 66817606

IUPAC—
SMILESCc1ncc(CP(=O)=O)c(N)n1
InChIInChI=1S/C6H8N3O2P/c1-4-8-2-5(3-12(10)11)6(7)9-4/h2H,3H2,1H3,(H2,7,8,9)
InChIKeyAFFAXQYGOKWKTG-UHFFFAOYSA-N
MW185.12 g/mol
LogP1.04
Rot. Bonds2

About CID 66817606

CID 66817606 (PubChem CID 66817606) has the molecular formula C6H8N3O2P and a molecular weight of 185.12 g/mol.

Molecular Properties

Compound NameCID 66817606
PubChem CID66817606
Molecular FormulaC6H8N3O2P
Molecular Weight185.12 g/mol
Exact Mass185.04
IUPAC Name—
SMILESCc1ncc(CP(=O)=O)c(N)n1
InChIInChI=1S/C6H8N3O2P/c1-4-8-2-5(3-12(10)11)6(7)9-4/h2H,3H2,1H3,(H2,7,8,9)
InChIKeyAFFAXQYGOKWKTG-UHFFFAOYSA-N
XLogP1.04
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.12
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 66817606?
The IUPAC name of CID 66817606 (CID 66817606) is not available.
What is the SMILES notation for CID 66817606?
The canonical SMILES for CID 66817606 is Cc1ncc(CP(=O)=O)c(N)n1.
What is the InChIKey of CID 66817606?
The InChIKey is AFFAXQYGOKWKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N3O2P/c1-4-8-2-5(3-12(10)11)6(7)9-4/h2H,3H2,1H3,(H2,7,8,9).
What are the key properties of CID 66817606?
CID 66817606 has a molecular weight of 185.12 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66817606 is sourced from PubChem (CID 66817606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).