4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

C32H41N4O11P — CID 163527065

About 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate

4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (PubChem CID 163527065) has the molecular formula C32H41N4O11P and a molecular weight of 688.67 g/mol. Its IUPAC name is 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

Molecular Properties

• Compound Name: 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• PubChem CID: 163527065
• Molecular Formula: C32H41N4O11P
• Molecular Weight: 688.67 g/mol
• Exact Mass: 688.25
• IUPAC Name: 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
• SMILES: C=C(N)c1ncn([C@@H]2O[C@H](COP(=O)(N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCCC(C)C)Oc3ccccc3)[C@@H](O)[C@H]2O)c1O
• InChI: InChI=1S/C32H41N4O11P/c1-20(2)14-15-43-32(41)24(16-26(37)44-17-22-10-6-4-7-11-22)35-48(42,47-23-12-8-5-9-13-23)45-18-25-28(38)29(39)31(46-25)36-19-34-27(21(3)33)30(36)40/h4-13,19-20,24-25,28-29,31,38-40H,3,14-18,33H2,1-2H3,(H,35,42)/t24-,25+,28+,29+,31+,48?/m0/s1
• InChIKey: LXAQLLKBPXVVRL-KPBHQMKSSA-N
• XLogP: 3.02
• TPSA: 213.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.67
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The IUPAC name of 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate (CID 163527065) is 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate.

What is the SMILES notation for 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The canonical SMILES for 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is C=C(N)c1ncn([C@@H]2O[C@H](COP(=O)(N[C@@H](CC(=O)OCc3ccccc3)C(=O)OCCC(C)C)Oc3ccccc3)[C@@H](O)[C@H]2O)c1O.

What is the InChIKey of 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

The InChIKey is LXAQLLKBPXVVRL-KPBHQMKSSA-N. The full InChI is InChI=1S/C32H41N4O11P/c1-20(2)14-15-43-32(41)24(16-26(37)44-17-22-10-6-4-7-11-22)35-48(42,47-23-12-8-5-9-13-23)45-18-25-28(38)29(39)31(46-25)36-19-34-27(21(3)33)30(36)40/h4-13,19-20,24-25,28-29,31,38-40H,3,14-18,33H2,1-2H3,(H,35,42)/t24-,25+,28+,29+,31+,48?/m0/s1.

What are the key properties of 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate?

4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate has a molecular weight of 688.67 g/mol, XLogP of 3.02, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-benzyl 1-O-(3-methylbutyl) (2S)-2-[[[(2R,3S,4R,5R)-5-[4-(1-aminoethenyl)-5-hydroxyimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate is sourced from PubChem (CID 163527065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).