[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C21H32FN5O15P2S — CID 167121209

About [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 167121209) has the molecular formula C21H32FN5O15P2S and a molecular weight of 707.52 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 167121209
• Molecular Formula: C21H32FN5O15P2S
• Molecular Weight: 707.52 g/mol
• Exact Mass: 707.11
• IUPAC Name: [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: CO[C@@]1(C2CC2)[C@H](n2cnc3c(N)ncnc32)O[C@](F)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)[C@H]1O
• InChI: InChI=1S/C21H32FN5O15P2S/c1-37-21(8-2-3-8)18(33)20(22,40-19(21)27-7-26-10-15(23)24-6-25-16(10)27)5-38-44(36,45)42-43(34,35)41-17-13(32)11(30)12(31)14(39-17)9(29)4-28/h6-9,11-14,17-19,28-33H,2-5H2,1H3,(H,34,35)(H,36,45)(H2,23,24,25)/t9-,11?,12?,13?,14?,17?,18+,19+,20+,21+,44?/m0/s1
• InChIKey: FFOMYMYEEUZFLL-PFBSUHOQSA-N
• XLogP: -2.71
• TPSA: 303.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.52
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 167121209) is [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is CO[C@@]1(C2CC2)[C@H](n2cnc3c(N)ncnc32)O[C@](F)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)[C@H]1O.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is FFOMYMYEEUZFLL-PFBSUHOQSA-N. The full InChI is InChI=1S/C21H32FN5O15P2S/c1-37-21(8-2-3-8)18(33)20(22,40-19(21)27-7-26-10-15(23)24-6-25-16(10)27)5-38-44(36,45)42-43(34,35)41-17-13(32)11(30)12(31)14(39-17)9(29)4-28/h6-9,11-14,17-19,28-33H,2-5H2,1H3,(H,34,35)(H,36,45)(H2,23,24,25)/t9-,11?,12?,13?,14?,17?,18+,19+,20+,21+,44?/m0/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 707.52 g/mol, XLogP of -2.71, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-cyclopropyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167121209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).