[[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C10H15N3O11P3- — CID 57365118

About [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 57365118) has the molecular formula C10H15N3O11P3- and a molecular weight of 446.16 g/mol. Its IUPAC name is [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• PubChem CID: 57365118
• Molecular Formula: C10H15N3O11P3-
• Molecular Weight: 446.16 g/mol
• Exact Mass: 445.99
• IUPAC Name: [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
• SMILES: Nc1ccn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)C2)c(=O)n1
• InChI: InChI=1S/C10H16N3O11P3/c11-9-3-4-13(10(14)12-9)8-2-1-7(5-8)6-22-26(18,19)24-27(20,21)23-25(15,16)17/h1-4,7-8H,5-6H2,(H,18,19)(H,20,21)(H2,11,12,14)(H2,15,16,17)/p-1/t7-,8+/m1/s1
• InChIKey: ZXTSEKNVNNDUKY-SFYZADRCSA-M
• XLogP: -0.35
• TPSA: 223.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.16
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The IUPAC name of [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 57365118) is [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

What is the SMILES notation for [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The canonical SMILES for [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is Nc1ccn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)C2)c(=O)n1.

What is the InChIKey of [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

The InChIKey is ZXTSEKNVNNDUKY-SFYZADRCSA-M. The full InChI is InChI=1S/C10H16N3O11P3/c11-9-3-4-13(10(14)12-9)8-2-1-7(5-8)6-22-26(18,19)24-27(20,21)23-25(15,16)17/h1-4,7-8H,5-6H2,(H,18,19)(H,20,21)(H2,11,12,14)(H2,15,16,17)/p-1/t7-,8+/m1/s1.

What are the key properties of [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?

[[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 446.16 g/mol, XLogP of -0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(1S,4R)-4-(4-amino-2-oxopyrimidin-1-yl)cyclopent-2-en-1-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 57365118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).