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

C20H28FN3O15P2S — CID 176613173

About [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176613173) has the molecular formula C20H28FN3O15P2S and a molecular weight of 663.46 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176613173
• Molecular Formula: C20H28FN3O15P2S
• Molecular Weight: 663.46 g/mol
• Exact Mass: 663.07
• IUPAC Name: [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C=C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1c1coc2c(N)ncnc12
• InChI: InChI=1S/C20H28FN3O15P2S/c1-2-20(30)16(29)9(36-17(20)7-4-34-15-10(7)23-6-24-18(15)22)5-35-41(33,42)39-40(31,32)38-19-13(28)11(26)12(27)14(37-19)8(21)3-25/h2,4,6,8-9,11-14,16-17,19,25-30H,1,3,5H2,(H,31,32)(H,33,42)(H2,22,23,24)/t8-,9+,11?,12?,13?,14?,16+,17-,19?,20+,41?/m0/s1
• InChIKey: JNRQSLYWZCKYHO-BDYBWQGHSA-N
• XLogP: -1.97
• TPSA: 290.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.46
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176613173) is [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-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,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C=C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1c1coc2c(N)ncnc12.

What is the InChIKey of [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is JNRQSLYWZCKYHO-BDYBWQGHSA-N. The full InChI is InChI=1S/C20H28FN3O15P2S/c1-2-20(30)16(29)9(36-17(20)7-4-34-15-10(7)23-6-24-18(15)22)5-35-41(33,42)39-40(31,32)38-19-13(28)11(26)12(27)14(37-19)8(21)3-25/h2,4,6,8-9,11-14,16-17,19,25-30H,1,3,5H2,(H,31,32)(H,33,42)(H2,22,23,24)/t8-,9+,11?,12?,13?,14?,16+,17-,19?,20+,41?/m0/s1.

What are the key properties of [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 663.46 g/mol, XLogP of -1.97, 11 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5S)-5-(4-aminofuro[3,2-d]pyrimidin-7-yl)-4-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176613173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).