[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C19H21N4O16P3 — CID 10233303

About [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 10233303) has the molecular formula C19H21N4O16P3 and a molecular weight of 654.31 g/mol. Its IUPAC name is [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 10233303
• Molecular Formula: C19H21N4O16P3
• Molecular Weight: 654.31 g/mol
• Exact Mass: 654.02
• IUPAC Name: [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: Nc1nc(=O)n(C2CC(O)C(OOP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C#CCNC(=O)c1ccc(C=O)cc1
• InChI: InChI=1S/C19H21N4O16P3/c20-16-13(2-1-7-21-17(26)12-5-3-11(10-24)4-6-12)9-23(19(27)22-16)15-8-14(25)18(35-15)36-37-41(31,32)39-42(33,34)38-40(28,29)30/h3-6,9-10,14-15,18,25H,7-8H2,(H,21,26)(H,31,32)(H,33,34)(H2,20,22,27)(H2,28,29,30)
• InChIKey: STVYHJSXXNHTIL-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 305.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.31
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 10233303) is [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1nc(=O)n(C2CC(O)C(OOP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1C#CCNC(=O)c1ccc(C=O)cc1.

What is the InChIKey of [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The InChIKey is STVYHJSXXNHTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N4O16P3/c20-16-13(2-1-7-21-17(26)12-5-3-11(10-24)4-6-12)9-23(19(27)22-16)15-8-14(25)18(35-15)36-37-41(31,32)39-42(33,34)38-40(28,29)30/h3-6,9-10,14-15,18,25H,7-8H2,(H,21,26)(H,31,32)(H,33,34)(H2,20,22,27)(H2,28,29,30).

What are the key properties of [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

[5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 654.31 g/mol, XLogP of -0.70, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 10233303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).