Coenzyme A sodium salt

C21H36N7NaO16P3S — CID 129319033

IUPAC—

SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS.[Na]

InChIInChI=1S/C21H36N7O16P3S.Na/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);/t11-,14-,15-,16+,20-;/m1./s1

InChIKeyLUCKFPBUROIZRT-BLPRJPCASA-N

MW790.53 g/mol

LogP-2.05

Rot. Bonds18

About Coenzyme A sodium salt

Coenzyme A sodium salt (PubChem CID 129319033) has the molecular formula C21H36N7NaO16P3S and a molecular weight of 790.53 g/mol.

Molecular Properties

Compound Name	Coenzyme A sodium salt
PubChem CID	129319033
Molecular Formula	C21H36N7NaO16P3S
Molecular Weight	790.53 g/mol
Exact Mass	790.10
IUPAC Name	—
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS.[Na]
InChI	InChI=1S/C21H36N7O16P3S.Na/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);/t11-,14-,15-,16+,20-;/m1./s1
InChIKey	LUCKFPBUROIZRT-BLPRJPCASA-N
XLogP	-2.05
TPSA	346.56 Å²
H-Bond Donors	10
H-Bond Acceptors	18
Rotatable Bonds	18
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.53
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Coenzyme A sodium salt?

The IUPAC name of Coenzyme A sodium salt (CID 129319033) is not available.

What is the SMILES notation for Coenzyme A sodium salt?

The canonical SMILES for Coenzyme A sodium salt is CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS.[Na].

What is the InChIKey of Coenzyme A sodium salt?

The InChIKey is LUCKFPBUROIZRT-BLPRJPCASA-N. The full InChI is InChI=1S/C21H36N7O16P3S.Na/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);/t11-,14-,15-,16+,20-;/m1./s1.

What are the key properties of Coenzyme A sodium salt?

Coenzyme A sodium salt has a molecular weight of 790.53 g/mol, XLogP of -2.05, 18 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for Coenzyme A sodium salt is sourced from PubChem (CID 129319033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).