CID 135788859

C7H10N3NaO6P — CID 135788859

IUPAC—
SMILESO=c1[nH]cc(/C=N/OCCP(=O)(O)O)c(=O)[nH]1.[Na]
InChIInChI=1S/C7H10N3O6P.Na/c11-6-5(3-8-7(12)10-6)4-9-16-1-2-17(13,14)15;/h3-4H,1-2H2,(H2,13,14,15)(H2,8,10,11,12);/b9-4+;
InChIKeyBQHUDFMFUVDQQC-JOKMOOFLSA-N
MW286.14 g/mol
LogP-1.79
Rot. Bonds5

About CID 135788859

CID 135788859 (PubChem CID 135788859) has the molecular formula C7H10N3NaO6P and a molecular weight of 286.14 g/mol.

Molecular Properties

Compound NameCID 135788859
PubChem CID135788859
Molecular FormulaC7H10N3NaO6P
Molecular Weight286.14 g/mol
Exact Mass286.02
IUPAC Name—
SMILESO=c1[nH]cc(/C=N/OCCP(=O)(O)O)c(=O)[nH]1.[Na]
InChIInChI=1S/C7H10N3O6P.Na/c11-6-5(3-8-7(12)10-6)4-9-16-1-2-17(13,14)15;/h3-4H,1-2H2,(H2,13,14,15)(H2,8,10,11,12);/b9-4+;
InChIKeyBQHUDFMFUVDQQC-JOKMOOFLSA-N
XLogP-1.79
TPSA144.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 135788859?
The IUPAC name of CID 135788859 (CID 135788859) is not available.
What is the SMILES notation for CID 135788859?
The canonical SMILES for CID 135788859 is O=c1[nH]cc(/C=N/OCCP(=O)(O)O)c(=O)[nH]1.[Na].
What is the InChIKey of CID 135788859?
The InChIKey is BQHUDFMFUVDQQC-JOKMOOFLSA-N. The full InChI is InChI=1S/C7H10N3O6P.Na/c11-6-5(3-8-7(12)10-6)4-9-16-1-2-17(13,14)15;/h3-4H,1-2H2,(H2,13,14,15)(H2,8,10,11,12);/b9-4+;.
What are the key properties of CID 135788859?
CID 135788859 has a molecular weight of 286.14 g/mol, XLogP of -1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135788859 is sourced from PubChem (CID 135788859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).