[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C18H26FN3O15P2S — CID 167120886

About [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 167120886) has the molecular formula C18H26FN3O15P2S and a molecular weight of 637.42 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 167120886
• Molecular Formula: C18H26FN3O15P2S
• Molecular Weight: 637.42 g/mol
• Exact Mass: 637.05
• IUPAC Name: [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C#C[C@@]1(N)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H26FN3O15P2S/c1-2-18(20)14(28)8(34-16(18)22-4-3-9(24)21-17(22)29)6-33-39(32,40)37-38(30,31)36-15-12(27)10(25)11(26)13(35-15)7(19)5-23/h1,3-4,7-8,10-16,23,25-28H,5-6,20H2,(H,30,31)(H,32,40)(H,21,24,29)/t7-,8+,10?,11?,12?,13?,14+,15?,16+,18+,39?/m0/s1
• InChIKey: CKDIDBLLNPXAFE-XZJICENXSA-N
• XLogP: -4.37
• TPSA: 285.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.42
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 167120886) is [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C#C[C@@]1(N)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is CKDIDBLLNPXAFE-XZJICENXSA-N. The full InChI is InChI=1S/C18H26FN3O15P2S/c1-2-18(20)14(28)8(34-16(18)22-4-3-9(24)21-17(22)29)6-33-39(32,40)37-38(30,31)36-15-12(27)10(25)11(26)13(35-15)7(19)5-23/h1,3-4,7-8,10-16,23,25-28H,5-6,20H2,(H,30,31)(H,32,40)(H,21,24,29)/t7-,8+,10?,11?,12?,13?,14+,15?,16+,18+,39?/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 637.42 g/mol, XLogP of -4.37, 10 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167120886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).