[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C31H37N4O17P3 — CID 118047662

About [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 118047662) has the molecular formula C31H37N4O17P3 and a molecular weight of 830.57 g/mol. Its IUPAC name is [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 118047662
• Molecular Formula: C31H37N4O17P3
• Molecular Weight: 830.57 g/mol
• Exact Mass: 830.14
• IUPAC Name: [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: O=C(CCCCCNC(=O)c1ccc(-c2ccc(O)cc2)cc1)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1
• InChI: InChI=1S/C31H37N4O17P3/c36-25-13-11-23(12-14-25)22-7-9-24(10-8-22)31(39)33-15-3-1-2-6-28(38)32-16-4-5-21-17-29(35(40)41)34(19-21)30-18-26(37)27(50-30)20-49-54(45,46)52-55(47,48)51-53(42,43)44/h7-14,17,19,26-27,30,36-37H,1-3,6,15-16,18,20H2,(H,32,38)(H,33,39)(H,45,46)(H,47,48)(H2,42,43,44)/t26-,27-,30-/m1/s1
• InChIKey: YOXAMSBAETUQRK-YCVRVPNXSA-N
• XLogP: 3.22
• TPSA: 315.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 118047662) is [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is O=C(CCCCCNC(=O)c1ccc(-c2ccc(O)cc2)cc1)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1.

What is the InChIKey of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is YOXAMSBAETUQRK-YCVRVPNXSA-N. The full InChI is InChI=1S/C31H37N4O17P3/c36-25-13-11-23(12-14-25)22-7-9-24(10-8-22)31(39)33-15-3-1-2-6-28(38)32-16-4-5-21-17-29(35(40)41)34(19-21)30-18-26(37)27(50-30)20-49-54(45,46)52-55(47,48)51-53(42,43)44/h7-14,17,19,26-27,30,36-37H,1-3,6,15-16,18,20H2,(H,32,38)(H,33,39)(H,45,46)(H,47,48)(H2,42,43,44)/t26-,27-,30-/m1/s1.

What are the key properties of [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 830.57 g/mol, XLogP of 3.22, 18 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[3-[6-[[4-(4-hydroxyphenyl)benzoyl]amino]hexanoylamino]prop-1-ynyl]-2-nitropyrrol-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118047662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).