butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate

C32H55N6O11P — CID 58455401

About butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate

butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate (PubChem CID 58455401) has the molecular formula C32H55N6O11P and a molecular weight of 730.80 g/mol. Its IUPAC name is butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate
• PubChem CID: 58455401
• Molecular Formula: C32H55N6O11P
• Molecular Weight: 730.80 g/mol
• Exact Mass: 730.37
• IUPAC Name: butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate
• SMILES: CCCCOC(=O)[C@H](CC(C)C)NP(=O)(N[C@@H](CC(C)C)C(=O)OCCCC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(=O)[nH]c32)[C@@](C)(O)C1O
• InChI: InChI=1S/C32H55N6O11P/c1-9-11-13-46-28(40)21(15-19(3)4)36-50(44,37-22(16-20(5)6)29(41)47-14-12-10-2)48-17-23-25(39)32(7,43)30(49-23)38-18-33-24-26(38)34-31(42)35-27(24)45-8/h18-23,25,30,39,43H,9-17H2,1-8H3,(H,34,35,42)(H2,36,37,44)/t21-,22-,23+,25?,30+,32-/m0/s1
• InChIKey: OJCWYMOXGPXXLR-BSWIARDASA-N
• XLogP: 2.96
• TPSA: 225.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.80
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

The IUPAC name of butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate (CID 58455401) is butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate is CCCCOC(=O)[C@H](CC(C)C)NP(=O)(N[C@@H](CC(C)C)C(=O)OCCCC)OC[C@H]1O[C@@H](n2cnc3c(OC)nc(=O)[nH]c32)[C@@](C)(O)C1O.

What is the InChIKey of butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

The InChIKey is OJCWYMOXGPXXLR-BSWIARDASA-N. The full InChI is InChI=1S/C32H55N6O11P/c1-9-11-13-46-28(40)21(15-19(3)4)36-50(44,37-22(16-20(5)6)29(41)47-14-12-10-2)48-17-23-25(39)32(7,43)30(49-23)38-18-33-24-26(38)34-31(42)35-27(24)45-8/h18-23,25,30,39,43H,9-17H2,1-8H3,(H,34,35,42)(H2,36,37,44)/t21-,22-,23+,25?,30+,32-/m0/s1.

What are the key properties of butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate?

butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate has a molecular weight of 730.80 g/mol, XLogP of 2.96, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[[(2S)-1-butoxy-4-methyl-1-oxopentan-2-yl]amino]-[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methoxy-2-oxo-3H-purin-9-yl)-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 58455401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).