azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate

C23H26N4O13P2 — CID 155167342

About azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate

azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate (PubChem CID 155167342) has the molecular formula C23H26N4O13P2 and a molecular weight of 628.42 g/mol. Its IUPAC name is azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate.

Molecular Properties

• Compound Name: azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
• PubChem CID: 155167342
• Molecular Formula: C23H26N4O13P2
• Molecular Weight: 628.42 g/mol
• Exact Mass: 628.10
• IUPAC Name: azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
• SMILES: N.O=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)c(=O)n1)c1ccccc1
• InChI: InChI=1S/C23H23N3O13P2.H3N/c27-18-16(13-36-41(34,35)39-40(31,32)33)37-21(19(18)38-22(29)15-9-5-2-6-10-15)26-12-11-17(25-23(26)30)24-20(28)14-7-3-1-4-8-14;/h1-12,16,18-19,21,27H,13H2,(H,34,35)(H2,31,32,33)(H,24,25,28,30);1H3/t16-,18-,19+,21-;/m1./s1
• InChIKey: HKJWTPPYEUSRBP-ZGTHOCHMSA-N
• XLogP: 1.37
• TPSA: 268.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.42
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate?

The IUPAC name of azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate (CID 155167342) is azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate.

What is the SMILES notation for azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate?

The canonical SMILES for azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate is N.O=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2OC(=O)c2ccccc2)c(=O)n1)c1ccccc1.

What is the InChIKey of azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate?

The InChIKey is HKJWTPPYEUSRBP-ZGTHOCHMSA-N. The full InChI is InChI=1S/C23H23N3O13P2.H3N/c27-18-16(13-36-41(34,35)39-40(31,32)33)37-21(19(18)38-22(29)15-9-5-2-6-10-15)26-12-11-17(25-23(26)30)24-20(28)14-7-3-1-4-8-14;/h1-12,16,18-19,21,27H,13H2,(H,34,35)(H2,31,32,33)(H,24,25,28,30);1H3/t16-,18-,19+,21-;/m1./s1.

What are the key properties of azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate?

azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate has a molecular weight of 628.42 g/mol, XLogP of 1.37, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate is sourced from PubChem (CID 155167342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).