[[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C20H30N2O16P2S2 — CID 176612924

About [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612924) has the molecular formula C20H30N2O16P2S2 and a molecular weight of 680.54 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612924
• Molecular Formula: C20H30N2O16P2S2
• Molecular Weight: 680.54 g/mol
• Exact Mass: 680.05
• IUPAC Name: [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C#C[C@@]1(OC)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)O[C@H]1c1csc(C(N)=O)c1N
• InChI: InChI=1S/C20H30N2O16P2S2/c1-3-20(33-2)16(28)9(35-17(20)7-6-42-15(10(7)21)18(22)29)5-34-40(32,41)38-39(30,31)37-19-13(27)11(25)12(26)14(36-19)8(24)4-23/h1,6,8-9,11-14,16-17,19,23-28H,4-5,21H2,2H3,(H2,22,29)(H,30,31)(H,32,41)/t8-,9+,11?,12?,13?,14?,16+,17-,19?,20+,40?/m0/s1
• InChIKey: KWAYKFXZKWPMMA-PAYXSMTKSA-N
• XLogP: -3.22
• TPSA: 303.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.54
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612924) is [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C#C[C@@]1(OC)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)O[C@H]1c1csc(C(N)=O)c1N.

What is the InChIKey of [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is KWAYKFXZKWPMMA-PAYXSMTKSA-N. The full InChI is InChI=1S/C20H30N2O16P2S2/c1-3-20(33-2)16(28)9(35-17(20)7-6-42-15(10(7)21)18(22)29)5-34-40(32,41)38-39(30,31)37-19-13(27)11(25)12(26)14(36-19)8(24)4-23/h1,6,8-9,11-14,16-17,19,23-28H,4-5,21H2,2H3,(H2,22,29)(H,30,31)(H,32,41)/t8-,9+,11?,12?,13?,14?,16+,17-,19?,20+,40?/m0/s1.

What are the key properties of [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 680.54 g/mol, XLogP of -3.22, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5S)-5-(4-amino-5-carbamoylthiophen-3-yl)-4-ethynyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).