calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate)

C22H22CaN8O14 — CID 140508706

About calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate)

calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate) (PubChem CID 140508706) has the molecular formula C22H22CaN8O14 and a molecular weight of 662.54 g/mol. Its IUPAC name is calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate).

Molecular Properties

• Compound Name: calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate)
• PubChem CID: 140508706
• Molecular Formula: C22H22CaN8O14
• Molecular Weight: 662.54 g/mol
• Exact Mass: 662.09
• IUPAC Name: calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate)
• SMILES: O=C([O-])[C@@]1(n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@@H](O)[C@H]1O.O=C([O-])[C@@]1(n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@@H](O)[C@H]1O.[Ca+2]
• InChI: InChI=1S/2C11H12N4O7.Ca/c2*16-1-4-6(17)7(18)11(22-4,10(20)21)15-3-14-5-8(15)12-2-13-9(5)19;/h2*2-4,6-7,16-18H,1H2,(H,20,21)(H,12,13,19);/q;;+2/p-2/t2*4-,6-,7-,11+;/m11./s1
• InChIKey: AZJRRNOOFALVIW-DTXXEVSZSA-L
• XLogP: -9.11
• TPSA: 347.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.54
LogP ≤ 5	-9.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate)?

The IUPAC name of calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate) (CID 140508706) is calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate).

What is the SMILES notation for calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate)?

The canonical SMILES for calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate) is O=C([O-])[C@@]1(n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@@H](O)[C@H]1O.O=C([O-])[C@@]1(n2cnc3c(=O)[nH]cnc32)O[C@H](CO)[C@@H](O)[C@H]1O.[Ca+2].

What is the InChIKey of calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate)?

The InChIKey is AZJRRNOOFALVIW-DTXXEVSZSA-L. The full InChI is InChI=1S/2C11H12N4O7.Ca/c2*16-1-4-6(17)7(18)11(22-4,10(20)21)15-3-14-5-8(15)12-2-13-9(5)19;/h2*2-4,6-7,16-18H,1H2,(H,20,21)(H,12,13,19);/q;;+2/p-2/t2*4-,6-,7-,11+;/m11./s1.

What are the key properties of calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate)?

calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate) has a molecular weight of 662.54 g/mol, XLogP of -9.11, 6 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis((2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylate) is sourced from PubChem (CID 140508706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).