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

C10H17FN3O13P3 — CID 129149943

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

[[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 129149943) has the molecular formula C10H17FN3O13P3 and a molecular weight of 499.17 g/mol. Its IUPAC name is [[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 129149943
• Molecular Formula: C10H17FN3O13P3
• Molecular Weight: 499.17 g/mol
• Exact Mass: 499.00
• IUPAC Name: [[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
• InChI: InChI=1S/C10H17FN3O13P3/c1-5-7(15)10(11,25-8(5)14-3-2-6(12)13-9(14)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t5-,7-,8+,10+/m0/s1
• InChIKey: QMTMMDQNUUQKOX-UUCPZDEKSA-N
• XLogP: -0.64
• TPSA: 250.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	499.17
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 129149943) is [[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O.

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

The InChIKey is QMTMMDQNUUQKOX-UUCPZDEKSA-N. The full InChI is InChI=1S/C10H17FN3O13P3/c1-5-7(15)10(11,25-8(5)14-3-2-6(12)13-9(14)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t5-,7-,8+,10+/m0/s1.

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

[[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 499.17 g/mol, XLogP of -0.64, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 129149943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).