Calcium Folinate

C20H23CaN7O7 — CID 135430945

IUPAC—
SMILESNc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.[Ca]
InChIInChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/t12?,13-;/m0./s1
InChIKeyBZPWXVJDMRBCMD-ZEDZUCNESA-N
MW513.52 g/mol
LogP-1.11
Rot. Bonds10

About Calcium Folinate

Calcium Folinate (PubChem CID 135430945) has the molecular formula C20H23CaN7O7 and a molecular weight of 513.52 g/mol.

Molecular Properties

Compound NameCalcium Folinate
PubChem CID135430945
Molecular FormulaC20H23CaN7O7
Molecular Weight513.52 g/mol
Exact Mass513.13
IUPAC Name—
SMILESNc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.[Ca]
InChIInChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/t12?,13-;/m0./s1
InChIKeyBZPWXVJDMRBCMD-ZEDZUCNESA-N
XLogP-1.11
TPSA219.84 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 5-1.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Calcium Folinate?
The IUPAC name of Calcium Folinate (CID 135430945) is not available.
What is the SMILES notation for Calcium Folinate?
The canonical SMILES for Calcium Folinate is Nc1nc2c(c(=O)[nH]1)N(C=O)C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.[Ca].
What is the InChIKey of Calcium Folinate?
The InChIKey is BZPWXVJDMRBCMD-ZEDZUCNESA-N. The full InChI is InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/t12?,13-;/m0./s1.
What are the key properties of Calcium Folinate?
Calcium Folinate has a molecular weight of 513.52 g/mol, XLogP of -1.11, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Calcium Folinate is sourced from PubChem (CID 135430945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).