calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate

C17H29CaN3O10P2 — CID 157083487

About calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate

calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate (PubChem CID 157083487) has the molecular formula C17H29CaN3O10P2 and a molecular weight of 537.46 g/mol. Its IUPAC name is calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate.

Molecular Properties

• Compound Name: calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate
• PubChem CID: 157083487
• Molecular Formula: C17H29CaN3O10P2
• Molecular Weight: 537.46 g/mol
• Exact Mass: 537.10
• IUPAC Name: calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate
• SMILES: CCCCOP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)([O-])OCCCC.[Ca+2]
• InChI: InChI=1S/C17H31N3O10P2.Ca/c1-3-5-9-26-31(22,23)28-12-14-13(30-32(24,25)27-10-6-4-2)11-16(29-14)20-8-7-15(18)19-17(20)21;/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,22,23)(H,24,25)(H2,18,19,21);/q;+2/p-2/t13-,14+,16+;/m0./s1
• InChIKey: BEFPWLGQKMYYJU-YJUBXGJFSA-L
• XLogP: 0.70
• TPSA: 187.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate?

The IUPAC name of calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate (CID 157083487) is calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate.

What is the SMILES notation for calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate?

The canonical SMILES for calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate is CCCCOP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)([O-])OCCCC.[Ca+2].

What is the InChIKey of calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate?

The InChIKey is BEFPWLGQKMYYJU-YJUBXGJFSA-L. The full InChI is InChI=1S/C17H31N3O10P2.Ca/c1-3-5-9-26-31(22,23)28-12-14-13(30-32(24,25)27-10-6-4-2)11-16(29-14)20-8-7-15(18)19-17(20)21;/h7-8,13-14,16H,3-6,9-12H2,1-2H3,(H,22,23)(H,24,25)(H2,18,19,21);/q;+2/p-2/t13-,14+,16+;/m0./s1.

What are the key properties of calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate?

calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate has a molecular weight of 537.46 g/mol, XLogP of 0.70, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for calcium [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[butoxy(oxido)phosphoryl]oxymethyl]oxolan-3-yl] butyl phosphate is sourced from PubChem (CID 157083487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).