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

C18H28FN5O14P2S — CID 167121137

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

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (PubChem CID 167121137) has the molecular formula C18H28FN5O14P2S and a molecular weight of 651.46 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• PubChem CID: 167121137
• Molecular Formula: C18H28FN5O14P2S
• Molecular Weight: 651.46 g/mol
• Exact Mass: 651.08
• IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(O)(=S)OP(=O)(O)OC2OCC([C@@H](O)CO)C(O)C(O)C2O)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C18H28FN5O14P2S/c19-9-12(28)8(36-17(9)24-5-23-10-15(20)21-4-22-16(10)24)3-35-40(33,41)38-39(31,32)37-18-14(30)13(29)11(27)6(2-34-18)7(26)1-25/h4-9,11-14,17-18,25-30H,1-3H2,(H,31,32)(H,33,41)(H2,20,21,22)/t6?,7-,8+,9+,11?,12+,13?,14?,17+,18?,40?/m0/s1
• InChIKey: KSZALCOERUPSPJ-PDIXCJKASA-N
• XLogP: -3.22
• TPSA: 294.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.46
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	9
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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (CID 167121137) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

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

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

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

The InChIKey is KSZALCOERUPSPJ-PDIXCJKASA-N. The full InChI is InChI=1S/C18H28FN5O14P2S/c19-9-12(28)8(36-17(9)24-5-23-10-15(20)21-4-22-16(10)24)3-35-40(33,41)38-39(31,32)37-18-14(30)13(29)11(27)6(2-34-18)7(26)1-25/h4-9,11-14,17-18,25-30H,1-3H2,(H,31,32)(H,33,41)(H2,20,21,22)/t6?,7-,8+,9+,11?,12+,13?,14?,17+,18?,40?/m0/s1.

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

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate has a molecular weight of 651.46 g/mol, XLogP of -3.22, 10 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-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167121137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).