methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate

C20H21N5O5 — CID 101456616

IUPACmethyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(C)=O)C[C@@H]1n1cnc2c(OCc3ccccc3)ncnc21
InChIInChI=1S/C20H21N5O5/c1-13(26)30-15-8-16(24(9-15)20(27)28-2)25-12-23-17-18(25)21-11-22-19(17)29-10-14-6-4-3-5-7-14/h3-7,11-12,15-16H,8-10H2,1-2H3/t15-,16+/m1/s1
InChIKeyPCHPMJKPVHSLSP-CVEARBPZSA-N
MW411.42 g/mol
LogP2.31
Rot. Bonds5

About methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate

methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate (PubChem CID 101456616) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate
PubChem CID101456616
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Namemethyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](OC(C)=O)C[C@@H]1n1cnc2c(OCc3ccccc3)ncnc21
InChIInChI=1S/C20H21N5O5/c1-13(26)30-15-8-16(24(9-15)20(27)28-2)25-12-23-17-18(25)21-11-22-19(17)29-10-14-6-4-3-5-7-14/h3-7,11-12,15-16H,8-10H2,1-2H3/t15-,16+/m1/s1
InChIKeyPCHPMJKPVHSLSP-CVEARBPZSA-N
XLogP2.31
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate (CID 101456616) is methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate is COC(=O)N1C[C@H](OC(C)=O)C[C@@H]1n1cnc2c(OCc3ccccc3)ncnc21.
What is the InChIKey of methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate?
The InChIKey is PCHPMJKPVHSLSP-CVEARBPZSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-13(26)30-15-8-16(24(9-15)20(27)28-2)25-12-23-17-18(25)21-11-22-19(17)29-10-14-6-4-3-5-7-14/h3-7,11-12,15-16H,8-10H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate?
methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-acetyloxy-2-(6-phenylmethoxypurin-9-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 101456616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).