[[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C19H32FN3O14P2S2 — CID 176613147

About [[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176613147) has the molecular formula C19H32FN3O14P2S2 and a molecular weight of 671.55 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-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,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176613147
• Molecular Formula: C19H32FN3O14P2S2
• Molecular Weight: 671.55 g/mol
• Exact Mass: 671.08
• IUPAC Name: [[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: CN(C)[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]1c1csc(C(N)=O)c1N
• InChI: InChI=1S/C19H32FN3O14P2S2/c1-23(2)10-11(25)8(34-15(10)6-5-41-17(9(6)21)18(22)29)4-33-39(32,40)37-38(30,31)36-19-14(28)12(26)13(27)16(35-19)7(20)3-24/h5,7-8,10-16,19,24-28H,3-4,21H2,1-2H3,(H2,22,29)(H,30,31)(H,32,40)/t7-,8+,10+,11+,12?,13?,14?,15-,16?,19?,39?/m0/s1
• InChIKey: ZSEQFXUEOUYQAI-LXBNBTEQSA-N
• XLogP: -2.33
• TPSA: 277.18 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.55
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	9
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 [[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-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,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176613147) is [[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-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,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-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,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is CN(C)[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]1c1csc(C(N)=O)c1N.

What is the InChIKey of [[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is ZSEQFXUEOUYQAI-LXBNBTEQSA-N. The full InChI is InChI=1S/C19H32FN3O14P2S2/c1-23(2)10-11(25)8(34-15(10)6-5-41-17(9(6)21)18(22)29)4-33-39(32,40)37-38(30,31)36-19-14(28)12(26)13(27)16(35-19)7(20)3-24/h5,7-8,10-16,19,24-28H,3-4,21H2,1-2H3,(H2,22,29)(H,30,31)(H,32,40)/t7-,8+,10+,11+,12?,13?,14?,15-,16?,19?,39?/m0/s1.

What are the key properties of [[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 671.55 g/mol, XLogP of -2.33, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176613147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).