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

C21H33FN4O14P2S — CID 167121064

About [[(2S,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-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-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (PubChem CID 167121064) has the molecular formula C21H33FN4O14P2S and a molecular weight of 678.52 g/mol. Its IUPAC name is [[(2S,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-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-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate
• PubChem CID: 167121064
• Molecular Formula: C21H33FN4O14P2S
• Molecular Weight: 678.52 g/mol
• Exact Mass: 678.12
• IUPAC Name: [[(2S,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-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](OC)[C@H](c2coc3c(N)ncnc23)O[C@@H]1COP(O)(=S)OP(=O)(O)OC1OCC([C@@H](F)CO)C(O)C(O)C1O
• InChI: InChI=1S/C21H33FN4O14P2S/c1-24-13-11(38-17(18(13)34-2)9-5-35-19-12(9)25-7-26-20(19)23)6-37-42(33,43)40-41(31,32)39-21-16(30)15(29)14(28)8(4-36-21)10(22)3-27/h5,7-8,10-11,13-18,21,24,27-30H,3-4,6H2,1-2H3,(H,31,32)(H,33,43)(H2,23,25,26)/t8?,10-,11+,13+,14?,15?,16?,17-,18+,21?,42?/m0/s1
• InChIKey: MTMFNLYANPBTPF-MNUMKIQUSA-N
• XLogP: -1.40
• TPSA: 270.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.52
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-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-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate (CID 167121064) is [[(2S,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-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-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-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-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-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](OC)[C@H](c2coc3c(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-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-3-(methylamino)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1R)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxepan-2-yl] hydrogen phosphate?

The InChIKey is MTMFNLYANPBTPF-MNUMKIQUSA-N. The full InChI is InChI=1S/C21H33FN4O14P2S/c1-24-13-11(38-17(18(13)34-2)9-5-35-19-12(9)25-7-26-20(19)23)6-37-42(33,43)40-41(31,32)39-21-16(30)15(29)14(28)8(4-36-21)10(22)3-27/h5,7-8,10-11,13-18,21,24,27-30H,3-4,6H2,1-2H3,(H,31,32)(H,33,43)(H2,23,25,26)/t8?,10-,11+,13+,14?,15?,16?,17-,18+,21?,42?/m0/s1.

What are the key properties of [[(2S,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-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-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-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 678.52 g/mol, XLogP of -1.40, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-methoxy-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 167121064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).