3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

C37H50N7O9P — CID 164609486

About 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 164609486) has the molecular formula C37H50N7O9P and a molecular weight of 767.82 g/mol. Its IUPAC name is 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 164609486
• Molecular Formula: C37H50N7O9P
• Molecular Weight: 767.82 g/mol
• Exact Mass: 767.34
• IUPAC Name: 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: CC(C)CCOC(=O)[C@H](Cc1ccc(O[P@@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@@H](C)C(=O)OC(C)C)cc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H50N7O9P/c1-24(2)16-17-49-36(46)31(42-37(47)50-20-29-10-8-7-9-11-29)18-28-12-14-30(15-13-28)53-54(48,43-27(6)35(45)52-25(3)4)23-51-26(5)19-44-22-41-32-33(38)39-21-40-34(32)44/h7-15,21-22,24-27,31H,16-20,23H2,1-6H3,(H,42,47)(H,43,48)(H2,38,39,40)/t26-,27+,31+,54+/m1/s1
• InChIKey: KXWIRCPZRXWECB-SKFUPOKFSA-N
• XLogP: 5.40
• TPSA: 208.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.82
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 164609486) is 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is CC(C)CCOC(=O)[C@H](Cc1ccc(O[P@@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@@H](C)C(=O)OC(C)C)cc1)NC(=O)OCc1ccccc1.

What is the InChIKey of 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is KXWIRCPZRXWECB-SKFUPOKFSA-N. The full InChI is InChI=1S/C37H50N7O9P/c1-24(2)16-17-49-36(46)31(42-37(47)50-20-29-10-8-7-9-11-29)18-28-12-14-30(15-13-28)53-54(48,43-27(6)35(45)52-25(3)4)23-51-26(5)19-44-22-41-32-33(38)39-21-40-34(32)44/h7-15,21-22,24-27,31H,16-20,23H2,1-6H3,(H,42,47)(H,43,48)(H2,38,39,40)/t26-,27+,31+,54+/m1/s1.

What are the key properties of 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 767.82 g/mol, XLogP of 5.40, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl (2S)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 164609486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).