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

C21H32FN5O14P2S — CID 167120982

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

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyl-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 167120982) has the molecular formula C21H32FN5O14P2S and a molecular weight of 691.52 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyl-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyl-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 167120982
• Molecular Formula: C21H32FN5O14P2S
• Molecular Weight: 691.52 g/mol
• Exact Mass: 691.11
• IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyl-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C=C(C)[C@]1(F)[C@H](n2cnc3c(N)ncnc32)O[C@](C)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)[C@H]1O
• InChI: InChI=1S/C21H32FN5O14P2S/c1-8(2)21(22)18(33)20(3,39-19(21)27-7-26-10-15(23)24-6-25-16(10)27)5-37-43(36,44)41-42(34,35)40-17-13(32)11(30)12(31)14(38-17)9(29)4-28/h6-7,9,11-14,17-19,28-33H,1,4-5H2,2-3H3,(H,34,35)(H,36,44)(H2,23,24,25)/t9-,11?,12?,13?,14?,17?,18+,19+,20+,21+,43?/m0/s1
• InChIKey: SUGPCZFQESGBIY-OECGZFMASA-N
• XLogP: -2.13
• TPSA: 294.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.52
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyl-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 167120982) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyl-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

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

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

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

The InChIKey is SUGPCZFQESGBIY-OECGZFMASA-N. The full InChI is InChI=1S/C21H32FN5O14P2S/c1-8(2)21(22)18(33)20(3,39-19(21)27-7-26-10-15(23)24-6-25-16(10)27)5-37-43(36,44)41-42(34,35)40-17-13(32)11(30)12(31)14(38-17)9(29)4-28/h6-7,9,11-14,17-19,28-33H,1,4-5H2,2-3H3,(H,34,35)(H,36,44)(H2,23,24,25)/t9-,11?,12?,13?,14?,17?,18+,19+,20+,21+,43?/m0/s1.

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

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyl-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 691.52 g/mol, XLogP of -2.13, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxy-2-methyl-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167120982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).