[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate

C21H33FN6O13P2S — CID 167120639

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (PubChem CID 167120639) has the molecular formula C21H33FN6O13P2S and a molecular weight of 690.54 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• PubChem CID: 167120639
• Molecular Formula: C21H33FN6O13P2S
• Molecular Weight: 690.54 g/mol
• Exact Mass: 690.13
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)OC2OCC([C@@H](F)CO)C(O)C(O)C2O)[C@@H](O)[C@H]1N1CCC1
• InChI: InChI=1S/C21H33FN6O13P2S/c22-10(4-29)9-5-37-21(17(33)16(32)14(9)30)40-42(34,35)41-43(36,44)38-6-11-15(31)13(27-2-1-3-27)20(39-11)28-8-26-12-18(23)24-7-25-19(12)28/h7-11,13-17,20-21,29-33H,1-6H2,(H,34,35)(H,36,44)(H2,23,24,25)/t9?,10-,11+,13+,14?,15+,16?,17?,20+,21?,43?/m0/s1
• InChIKey: WAILLRBPAGSTDG-MYWFPJGYSA-N
• XLogP: -2.51
• TPSA: 277.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.54
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (CID 167120639) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)OC2OCC([C@@H](F)CO)C(O)C(O)C2O)[C@@H](O)[C@H]1N1CCC1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The InChIKey is WAILLRBPAGSTDG-MYWFPJGYSA-N. The full InChI is InChI=1S/C21H33FN6O13P2S/c22-10(4-29)9-5-37-21(17(33)16(32)14(9)30)40-42(34,35)41-43(36,44)38-6-11-15(31)13(27-2-1-3-27)20(39-11)28-8-26-12-18(23)24-7-25-19(12)28/h7-11,13-17,20-21,29-33H,1-6H2,(H,34,35)(H,36,44)(H2,23,24,25)/t9?,10-,11+,13+,14?,15+,16?,17?,20+,21?,43?/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate has a molecular weight of 690.54 g/mol, XLogP of -2.51, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(azetidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167120639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).