[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate

C20H30F2N4O12P2S2 — CID 167120948

About [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate

[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (PubChem CID 167120948) has the molecular formula C20H30F2N4O12P2S2 and a molecular weight of 682.55 g/mol. Its IUPAC name is [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• PubChem CID: 167120948
• Molecular Formula: C20H30F2N4O12P2S2
• Molecular Weight: 682.55 g/mol
• Exact Mass: 682.07
• IUPAC Name: [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• SMILES: CN[C@H]1[C@@H](F)[C@H](c2csc3c(N)ncnc23)O[C@@H]1COP(O)(=S)OP(=O)(O)OC1OCC([C@@H](F)CO)C(O)C(O)C1O
• InChI: InChI=1S/C20H30F2N4O12P2S2/c1-24-13-10(36-17(11(13)22)8-5-42-18-12(8)25-6-26-19(18)23)4-35-40(33,41)38-39(31,32)37-20-16(30)15(29)14(28)7(3-34-20)9(21)2-27/h5-7,9-11,13-17,20,24,27-30H,2-4H2,1H3,(H,31,32)(H,33,41)(H2,23,25,26)/t7?,9-,10+,11+,13+,14?,15?,16?,17-,20?,40?/m0/s1
• InChIKey: JCZYQKACVUDLJL-HIBQNYBUSA-N
• XLogP: -0.61
• TPSA: 248.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.55
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (CID 167120948) is [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is CN[C@H]1[C@@H](F)[C@H](c2csc3c(N)ncnc23)O[C@@H]1COP(O)(=S)OP(=O)(O)OC1OCC([C@@H](F)CO)C(O)C(O)C1O.

What is the InChIKey of [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The InChIKey is JCZYQKACVUDLJL-HIBQNYBUSA-N. The full InChI is InChI=1S/C20H30F2N4O12P2S2/c1-24-13-10(36-17(11(13)22)8-5-42-18-12(8)25-6-26-19(18)23)4-35-40(33,41)38-39(31,32)37-20-16(30)15(29)14(28)7(3-34-20)9(21)2-27/h5-7,9-11,13-17,20,24,27-30H,2-4H2,1H3,(H,31,32)(H,33,41)(H2,23,25,26)/t7?,9-,10+,11+,13+,14?,15?,16?,17-,20?,40?/m0/s1.

What are the key properties of [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate has a molecular weight of 682.55 g/mol, XLogP of -0.61, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-4-fluoro-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate is sourced from PubChem (CID 167120948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).