CID 6330621

C12H17N2NaO7PS — CID 6330621

IUPAC—
SMILESCOC(=O)C1CSC(c2c(COP(=O)(O)O)cnc(C)c2O)N1.[Na]
InChIInChI=1S/C12H17N2O7PS.Na/c1-6-10(15)9(7(3-13-6)4-21-22(17,18)19)11-14-8(5-23-11)12(16)20-2;/h3,8,11,14-15H,4-5H2,1-2H3,(H2,17,18,19);
InChIKeyWEUODEGDDVZHRO-UHFFFAOYSA-N
MW387.31 g/mol
LogP0.20
Rot. Bonds5

About CID 6330621

CID 6330621 (PubChem CID 6330621) has the molecular formula C12H17N2NaO7PS and a molecular weight of 387.31 g/mol.

Molecular Properties

Compound NameCID 6330621
PubChem CID6330621
Molecular FormulaC12H17N2NaO7PS
Molecular Weight387.31 g/mol
Exact Mass387.04
IUPAC Name—
SMILESCOC(=O)C1CSC(c2c(COP(=O)(O)O)cnc(C)c2O)N1.[Na]
InChIInChI=1S/C12H17N2O7PS.Na/c1-6-10(15)9(7(3-13-6)4-21-22(17,18)19)11-14-8(5-23-11)12(16)20-2;/h3,8,11,14-15H,4-5H2,1-2H3,(H2,17,18,19);
InChIKeyWEUODEGDDVZHRO-UHFFFAOYSA-N
XLogP0.20
TPSA138.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 6330621?
The IUPAC name of CID 6330621 (CID 6330621) is not available.
What is the SMILES notation for CID 6330621?
The canonical SMILES for CID 6330621 is COC(=O)C1CSC(c2c(COP(=O)(O)O)cnc(C)c2O)N1.[Na].
What is the InChIKey of CID 6330621?
The InChIKey is WEUODEGDDVZHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O7PS.Na/c1-6-10(15)9(7(3-13-6)4-21-22(17,18)19)11-14-8(5-23-11)12(16)20-2;/h3,8,11,14-15H,4-5H2,1-2H3,(H2,17,18,19);.
What are the key properties of CID 6330621?
CID 6330621 has a molecular weight of 387.31 g/mol, XLogP of 0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6330621 is sourced from PubChem (CID 6330621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).