cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C29H35N4O8PS — CID 156674351

About cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 156674351) has the molecular formula C29H35N4O8PS and a molecular weight of 630.66 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 156674351
• Molecular Formula: C29H35N4O8PS
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.19
• IUPAC Name: cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](COP(=S)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)O[C@H]1C1C=Nc2c1cc(N)[nH]c2=O
• InChI: InChI=1S/C29H35N4O8PS/c1-3-29(37)25(34)22(40-26(29)21-15-31-24-20(21)14-23(30)32-27(24)35)16-38-42(43,41-19-12-8-5-9-13-19)33-17(2)28(36)39-18-10-6-4-7-11-18/h1,5,8-9,12-15,17-18,21-22,25-26,34,37H,4,6-7,10-11,16H2,2H3,(H,33,43)(H3,30,32,35)/t17-,21?,22+,25+,26-,29+,42?/m0/s1
• InChIKey: ZHKVHQDLZXFQDH-BZPJTGPTSA-N
• XLogP: 2.42
• TPSA: 177.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 156674351) is cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=S)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)O[C@H]1C1C=Nc2c1cc(N)[nH]c2=O.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is ZHKVHQDLZXFQDH-BZPJTGPTSA-N. The full InChI is InChI=1S/C29H35N4O8PS/c1-3-29(37)25(34)22(40-26(29)21-15-31-24-20(21)14-23(30)32-27(24)35)16-38-42(43,41-19-12-8-5-9-13-19)33-17(2)28(36)39-18-10-6-4-7-11-18/h1,5,8-9,12-15,17-18,21-22,25-26,34,37H,4,6-7,10-11,16H2,2H3,(H,33,43)(H3,30,32,35)/t17-,21?,22+,25+,26-,29+,42?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 630.66 g/mol, XLogP of 2.42, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2R,3R,4R,5S)-5-(5-amino-7-oxo-3,6-dihydropyrrolo[2,3-c]pyridin-3-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 156674351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).