[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16ClN4O14P3 — CID 118612365

About [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118612365) has the molecular formula C10H16ClN4O14P3 and a molecular weight of 544.63 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 118612365
• Molecular Formula: C10H16ClN4O14P3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 543.96
• IUPAC Name: [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ccn([C@@H]2O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](N=O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C10H16ClN4O14P3/c11-3-10(4-26-31(22,23)29-32(24,25)28-30(19,20)21)7(14-18)6(16)8(27-10)15-2-1-5(12)13-9(15)17/h1-2,6-8,16H,3-4H2,(H,22,23)(H,24,25)(H2,12,13,17)(H2,19,20,21)/t6-,7+,8-,10-/m1/s1
• InChIKey: ABDITCBYHZZYCH-IBCQBUCCSA-N
• XLogP: -0.83
• TPSA: 279.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118612365) is [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccn([C@@H]2O[C@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](N=O)[C@H]2O)c(=O)n1.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ABDITCBYHZZYCH-IBCQBUCCSA-N. The full InChI is InChI=1S/C10H16ClN4O14P3/c11-3-10(4-26-31(22,23)29-32(24,25)28-30(19,20)21)7(14-18)6(16)8(27-10)15-2-1-5(12)13-9(15)17/h1-2,6-8,16H,3-4H2,(H,22,23)(H,24,25)(H2,12,13,17)(H2,19,20,21)/t6-,7+,8-,10-/m1/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 544.63 g/mol, XLogP of -0.83, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-hydroxy-3-nitrosooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118612365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).