sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C20H30N4NaO16P — CID 73325056

About sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 73325056) has the molecular formula C20H30N4NaO16P and a molecular weight of 636.44 g/mol. Its IUPAC name is sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 73325056
• Molecular Formula: C20H30N4NaO16P
• Molecular Weight: 636.44 g/mol
• Exact Mass: 636.13
• IUPAC Name: sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: CC(=O)NC1C(O)CC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO.[Na+]
• InChI: InChI=1S/C20H31N4O16P.Na/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34;/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34);/q;+1/p-1
• InChIKey: VFRHSOGUONIUOR-UHFFFAOYSA-M
• XLogP: -8.90
• TPSA: 325.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.44
LogP ≤ 5	-8.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 73325056) is sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is CC(=O)NC1C(O)CC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)O)OC1C(O)C(O)CO.[Na+].

What is the InChIKey of sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is VFRHSOGUONIUOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H31N4O16P.Na/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34;/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34);/q;+1/p-1.

What are the key properties of sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 636.44 g/mol, XLogP of -8.90, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 73325056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).