CID 59034163

C9H13NNa4O7P2 — CID 59034163

IUPAC—
SMILESNC(CC(O)(P(=O)([O-])O)P(=O)([O-])O)c1ccccc1.[Na+].[Na+].[Na].[Na]
InChIInChI=1S/C9H15NO7P2.4Na/c10-8(7-4-2-1-3-5-7)6-9(11,18(12,13)14)19(15,16)17;;;;/h1-5,8,11H,6,10H2,(H2,12,13,14)(H2,15,16,17);;;;/q;;;2*+1/p-2
InChIKeyBDIDMQMNYXMGNJ-UHFFFAOYSA-L
MW401.11 g/mol
LogP-7.94
Rot. Bonds5

About CID 59034163

CID 59034163 (PubChem CID 59034163) has the molecular formula C9H13NNa4O7P2 and a molecular weight of 401.11 g/mol.

Molecular Properties

Compound NameCID 59034163
PubChem CID59034163
Molecular FormulaC9H13NNa4O7P2
Molecular Weight401.11 g/mol
Exact Mass400.98
IUPAC Name—
SMILESNC(CC(O)(P(=O)([O-])O)P(=O)([O-])O)c1ccccc1.[Na+].[Na+].[Na].[Na]
InChIInChI=1S/C9H15NO7P2.4Na/c10-8(7-4-2-1-3-5-7)6-9(11,18(12,13)14)19(15,16)17;;;;/h1-5,8,11H,6,10H2,(H2,12,13,14)(H2,15,16,17);;;;/q;;;2*+1/p-2
InChIKeyBDIDMQMNYXMGNJ-UHFFFAOYSA-L
XLogP-7.94
TPSA166.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.11
LogP ≤ 5-7.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 59034163 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 59034163?
The IUPAC name of CID 59034163 (CID 59034163) is not available.
What is the SMILES notation for CID 59034163?
The canonical SMILES for CID 59034163 is NC(CC(O)(P(=O)([O-])O)P(=O)([O-])O)c1ccccc1.[Na+].[Na+].[Na].[Na].
What is the InChIKey of CID 59034163?
The InChIKey is BDIDMQMNYXMGNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H15NO7P2.4Na/c10-8(7-4-2-1-3-5-7)6-9(11,18(12,13)14)19(15,16)17;;;;/h1-5,8,11H,6,10H2,(H2,12,13,14)(H2,15,16,17);;;;/q;;;2*+1/p-2.
What are the key properties of CID 59034163?
CID 59034163 has a molecular weight of 401.11 g/mol, XLogP of -7.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59034163 is sourced from PubChem (CID 59034163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).