methyl (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-pyrrolidin-1-ylpropanoate

C29H42N7O7P — CID 164620542

About methyl (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-pyrrolidin-1-ylpropanoate

methyl (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-pyrrolidin-1-ylpropanoate (PubChem CID 164620542) has the molecular formula C29H42N7O7P and a molecular weight of 631.67 g/mol. Its IUPAC name is methyl (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-pyrrolidin-1-ylpropanoate.

Molecular Properties

• Compound Name: methyl (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-pyrrolidin-1-ylpropanoate
• PubChem CID: 164620542
• Molecular Formula: C29H42N7O7P
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.29
• IUPAC Name: methyl (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-pyrrolidin-1-ylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccc(O[P@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@@H](C)C(=O)OC(C)C)cc1)N1CCCC1
• InChI: InChI=1S/C29H42N7O7P/c1-19(2)42-28(37)21(4)34-44(39,18-41-20(3)15-36-17-33-25-26(30)31-16-32-27(25)36)43-23-10-8-22(9-11-23)14-24(29(38)40-5)35-12-6-7-13-35/h8-11,16-17,19-21,24H,6-7,12-15,18H2,1-5H3,(H,34,39)(H2,30,31,32)/t20-,21+,24+,44-/m1/s1
• InChIKey: KVOCYBHUAWZKKT-CBSVCUBXSA-N
• XLogP: 3.15
• TPSA: 173.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.67
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (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-pyrrolidin-1-ylpropanoate?

The IUPAC name of methyl (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-pyrrolidin-1-ylpropanoate (CID 164620542) is methyl (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-pyrrolidin-1-ylpropanoate.

What is the SMILES notation for methyl (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-pyrrolidin-1-ylpropanoate?

The canonical SMILES for methyl (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-pyrrolidin-1-ylpropanoate is COC(=O)[C@H](Cc1ccc(O[P@](=O)(CO[C@H](C)Cn2cnc3c(N)ncnc32)N[C@@H](C)C(=O)OC(C)C)cc1)N1CCCC1.

What is the InChIKey of methyl (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-pyrrolidin-1-ylpropanoate?

The InChIKey is KVOCYBHUAWZKKT-CBSVCUBXSA-N. The full InChI is InChI=1S/C29H42N7O7P/c1-19(2)42-28(37)21(4)34-44(39,18-41-20(3)15-36-17-33-25-26(30)31-16-32-27(25)36)43-23-10-8-22(9-11-23)14-24(29(38)40-5)35-12-6-7-13-35/h8-11,16-17,19-21,24H,6-7,12-15,18H2,1-5H3,(H,34,39)(H2,30,31,32)/t20-,21+,24+,44-/m1/s1.

What are the key properties of methyl (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-pyrrolidin-1-ylpropanoate?

methyl (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-pyrrolidin-1-ylpropanoate has a molecular weight of 631.67 g/mol, XLogP of 3.15, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 164620542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).