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

C18H29FN6O13P2S — CID 176613069

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

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176613069) has the molecular formula C18H29FN6O13P2S and a molecular weight of 650.47 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176613069
• Molecular Formula: C18H29FN6O13P2S
• Molecular Weight: 650.47 g/mol
• Exact Mass: 650.10
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: CN[C@@H]1[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C18H29FN6O13P2S/c1-21-8-10(27)7(35-17(8)25-5-24-9-15(20)22-4-23-16(9)25)3-34-40(33,41)38-39(31,32)37-18-13(30)11(28)12(29)14(36-18)6(19)2-26/h4-8,10-14,17-18,21,26-30H,2-3H2,1H3,(H,31,32)(H,33,41)(H2,20,22,23)/t6-,7+,8+,10+,11?,12?,13?,14?,17+,18?,40?/m0/s1
• InChIKey: LOYMJJSDPGYZCQ-UJNCIDASSA-N
• XLogP: -3.24
• TPSA: 286.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.47
LogP ≤ 5	-3.24
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176613069) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is CN[C@@H]1[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1n1cnc2c(N)ncnc21.

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

The InChIKey is LOYMJJSDPGYZCQ-UJNCIDASSA-N. The full InChI is InChI=1S/C18H29FN6O13P2S/c1-21-8-10(27)7(35-17(8)25-5-24-9-15(20)22-4-23-16(9)25)3-34-40(33,41)38-39(31,32)37-18-13(30)11(28)12(29)14(36-18)6(19)2-26/h4-8,10-14,17-18,21,26-30H,2-3H2,1H3,(H,31,32)(H,33,41)(H2,20,22,23)/t6-,7+,8+,10+,11?,12?,13?,14?,17+,18?,40?/m0/s1.

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

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 650.47 g/mol, XLogP of -3.24, 11 rotatable bonds, 9 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)-3-hydroxy-4-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176613069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).