[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C18H27FN4O14P2S — CID 160533992

About [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 160533992) has the molecular formula C18H27FN4O14P2S and a molecular weight of 636.44 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 160533992
• Molecular Formula: C18H27FN4O14P2S
• Molecular Weight: 636.44 g/mol
• Exact Mass: 636.07
• IUPAC Name: [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)O[C@@H]2OC([C@@H](F)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C18H27FN4O14P2S/c19-6(3-24)15-12(27)11(26)14(29)18(35-15)36-38(30,31)37-39(32,40)33-4-8-10(25)13(28)17(34-8)23-5-22-9-7(20)1-2-21-16(9)23/h1-2,5-6,8,10-15,17-18,24-29H,3-4H2,(H2,20,21)(H,30,31)(H,32,40)/t6-,8+,10?,11-,12-,13-,14?,15?,17+,18-,39?/m0/s1
• InChIKey: WVUNFMZXJNGNMV-KXOBOBQXSA-N
• XLogP: -2.86
• TPSA: 281.79 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	-2.86
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,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 160533992) is [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)O[C@@H]2OC([C@@H](F)CO)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1O.

What is the InChIKey of [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is WVUNFMZXJNGNMV-KXOBOBQXSA-N. The full InChI is InChI=1S/C18H27FN4O14P2S/c19-6(3-24)15-12(27)11(26)14(29)18(35-15)36-38(30,31)37-39(32,40)33-4-8-10(25)13(28)17(34-8)23-5-22-9-7(20)1-2-21-16(9)23/h1-2,5-6,8,10-15,17-18,24-29H,3-4H2,(H2,20,21)(H,30,31)(H,32,40)/t6-,8+,10?,11-,12-,13-,14?,15?,17+,18-,39?/m0/s1.

What are the key properties of [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-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 -2.86, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 160533992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).