[4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C9H16N3O13P3S — CID 87669430

About [4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 87669430) has the molecular formula C9H16N3O13P3S and a molecular weight of 499.22 g/mol. Its IUPAC name is [4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 87669430
• Molecular Formula: C9H16N3O13P3S
• Molecular Weight: 499.22 g/mol
• Exact Mass: 498.96
• IUPAC Name: [4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: Nc1nc(=O)n([C@H]2C[C@H](S)[C@@H](CO)O2)cc1OP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C9H16N3O13P3S/c10-8-4(23-27(18,19)25-28(20,21)24-26(15,16)17)2-12(9(14)11-8)7-1-6(29)5(3-13)22-7/h2,5-7,13,29H,1,3H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,7-/m1/s1
• InChIKey: UDJNAXUKSPBRQU-DSYKOEDSSA-N
• XLogP: -0.89
• TPSA: 250.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	499.22
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 87669430) is [4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

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

The canonical SMILES for [4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is Nc1nc(=O)n([C@H]2C[C@H](S)[C@@H](CO)O2)cc1OP(=O)(O)OP(=O)(O)OP(=O)(O)O.

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

The InChIKey is UDJNAXUKSPBRQU-DSYKOEDSSA-N. The full InChI is InChI=1S/C9H16N3O13P3S/c10-8-4(23-27(18,19)25-28(20,21)24-26(15,16)17)2-12(9(14)11-8)7-1-6(29)5(3-13)22-7/h2,5-7,13,29H,1,3H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,7-/m1/s1.

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

[4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 499.22 g/mol, XLogP of -0.89, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-1-[(2R,4S,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-2-oxopyrimidin-5-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 87669430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).