[[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C18H27FN4O14P2S — CID 176612980

About [[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612980) has the molecular formula C18H27FN4O14P2S and a molecular weight of 636.44 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-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,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612980
• Molecular Formula: C18H27FN4O14P2S
• Molecular Weight: 636.44 g/mol
• Exact Mass: 636.07
• IUPAC Name: [[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c([C@@H]3O[C@H](COP(O)(=S)OP(=O)(O)OC4OC([C@@H](F)CO)C(O)C(O)C4O)[C@@H](O)[C@H]3N)coc12
• InChI: InChI=1S/C18H27FN4O14P2S/c19-6(1-24)15-12(27)11(26)13(28)18(35-15)36-38(29,30)37-39(31,40)33-3-7-10(25)8(20)14(34-7)5-2-32-16-9(5)22-4-23-17(16)21/h2,4,6-8,10-15,18,24-28H,1,3,20H2,(H,29,30)(H,31,40)(H2,21,22,23)/t6-,7+,8+,10+,11?,12?,13?,14-,15?,18?,39?/m0/s1
• InChIKey: MVHVSUVVCOBESV-MYDDNVOQSA-N
• XLogP: -2.56
• TPSA: 295.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	636.44
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-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,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612980) is [[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-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,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-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,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is Nc1ncnc2c([C@@H]3O[C@H](COP(O)(=S)OP(=O)(O)OC4OC([C@@H](F)CO)C(O)C(O)C4O)[C@@H](O)[C@H]3N)coc12.

What is the InChIKey of [[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is MVHVSUVVCOBESV-MYDDNVOQSA-N. The full InChI is InChI=1S/C18H27FN4O14P2S/c19-6(1-24)15-12(27)11(26)13(28)18(35-15)36-38(29,30)37-39(31,40)33-3-7-10(25)8(20)14(34-7)5-2-32-16-9(5)22-4-23-17(16)21/h2,4,6-8,10-15,18,24-28H,1,3,20H2,(H,29,30)(H,31,40)(H2,21,22,23)/t6-,7+,8+,10+,11?,12?,13?,14-,15?,18?,39?/m0/s1.

What are the key properties of [[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-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 636.44 g/mol, XLogP of -2.56, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-4-amino-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-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 176612980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).