[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid

C17H26N7O9P — CID 91415720

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid (PubChem CID 91415720) has the molecular formula C17H26N7O9P and a molecular weight of 503.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid
• PubChem CID: 91415720
• Molecular Formula: C17H26N7O9P
• Molecular Weight: 503.41 g/mol
• Exact Mass: 503.15
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid
• SMILES: CCOC(=O)C1(NP(=O)(O)OC[C@@]2(N=[N+]=[N-])O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)CCCC1
• InChI: InChI=1S/C17H26N7O9P/c1-2-31-14(27)16(6-3-4-7-16)22-34(29,30)32-9-17(21-23-19)12(26)11(25)13(33-17)24-8-5-10(18)20-15(24)28/h5,8,11-13,25-26H,2-4,6-7,9H2,1H3,(H2,18,20,28)(H2,22,29,30)/t11-,12+,13-,17-/m1/s1
• InChIKey: DVPZRGKXJKQWOQ-IPJQOSJUSA-N
• XLogP: -0.33
• TPSA: 244.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.41
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid (CID 91415720) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid is CCOC(=O)C1(NP(=O)(O)OC[C@@]2(N=[N+]=[N-])O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)CCCC1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid?

The InChIKey is DVPZRGKXJKQWOQ-IPJQOSJUSA-N. The full InChI is InChI=1S/C17H26N7O9P/c1-2-31-14(27)16(6-3-4-7-16)22-34(29,30)32-9-17(21-23-19)12(26)11(25)13(33-17)24-8-5-10(18)20-15(24)28/h5,8,11-13,25-26H,2-4,6-7,9H2,1H3,(H2,18,20,28)(H2,22,29,30)/t11-,12+,13-,17-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid?

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid has a molecular weight of 503.41 g/mol, XLogP of -0.33, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-N-(1-ethoxycarbonylcyclopentyl)phosphonamidic acid is sourced from PubChem (CID 91415720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).