[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C8H15N3O15P4S — CID 171380193

About [[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 171380193) has the molecular formula C8H15N3O15P4S and a molecular weight of 549.18 g/mol. Its IUPAC name is [[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 171380193
• Molecular Formula: C8H15N3O15P4S
• Molecular Weight: 549.18 g/mol
• Exact Mass: 548.92
• IUPAC Name: [[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: Nc1ccn([C@@H]2CS[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C8H15N3O15P4S/c9-5-1-2-11(8(12)10-5)6-4-31-7(23-6)3-22-28(16,17)25-30(20,21)26-29(18,19)24-27(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H,20,21)(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1
• InChIKey: WKLCZOYODPTUHE-NKWVEPMBSA-N
• XLogP: -0.13
• TPSA: 276.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.18
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 171380193) is [[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

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

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

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

The InChIKey is WKLCZOYODPTUHE-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H15N3O15P4S/c9-5-1-2-11(8(12)10-5)6-4-31-7(23-6)3-22-28(16,17)25-30(20,21)26-29(18,19)24-27(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H,18,19)(H,20,21)(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1.

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

[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 549.18 g/mol, XLogP of -0.13, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 171380193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).