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

C10H15ClN3O13P3 — CID 121429158

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

[[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121429158) has the molecular formula C10H15ClN3O13P3 and a molecular weight of 513.61 g/mol. Its IUPAC name is [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121429158
• Molecular Formula: C10H15ClN3O13P3
• Molecular Weight: 513.61 g/mol
• Exact Mass: 512.95
• IUPAC Name: [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ccn(C2=C[C@H](O)[C@@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C10H15ClN3O13P3/c11-4-10(5-24-29(20,21)27-30(22,23)26-28(17,18)19)6(15)3-8(25-10)14-2-1-7(12)13-9(14)16/h1-3,6,15H,4-5H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t6-,10+/m0/s1
• InChIKey: RDOXMQCHONMPRI-QUBYGPBYSA-N
• XLogP: -0.66
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121429158) is [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccn(C2=C[C@H](O)[C@@](CCl)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.

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

The InChIKey is RDOXMQCHONMPRI-QUBYGPBYSA-N. The full InChI is InChI=1S/C10H15ClN3O13P3/c11-4-10(5-24-29(20,21)27-30(22,23)26-28(17,18)19)6(15)3-8(25-10)14-2-1-7(12)13-9(14)16/h1-3,6,15H,4-5H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t6-,10+/m0/s1.

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

[[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 513.61 g/mol, XLogP of -0.66, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121429158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).