methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate

C20H29N7O6 — CID 71085735

IUPACmethyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(CN4CCC(C(=O)OC)CC4)nc32)C(O)C1O
InChIInChI=1S/C20H29N7O6/c1-3-22-18(30)15-13(28)14(29)19(33-15)27-9-23-12-16(21)24-11(25-17(12)27)8-26-6-4-10(5-7-26)20(31)32-2/h9-10,13-15,19,28-29H,3-8H2,1-2H3,(H,22,30)(H2,21,24,25)/t13?,14?,15-,19+/m0/s1
InChIKeyCXXPEFCDLBHHCS-CALVRSAPSA-N
MW463.50 g/mol
LogP-1.45
Rot. Bonds6

About methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate

methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 71085735) has the molecular formula C20H29N7O6 and a molecular weight of 463.50 g/mol. Its IUPAC name is methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate
PubChem CID71085735
Molecular FormulaC20H29N7O6
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Namemethyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate
SMILESCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(CN4CCC(C(=O)OC)CC4)nc32)C(O)C1O
InChIInChI=1S/C20H29N7O6/c1-3-22-18(30)15-13(28)14(29)19(33-15)27-9-23-12-16(21)24-11(25-17(12)27)8-26-6-4-10(5-7-26)20(31)32-2/h9-10,13-15,19,28-29H,3-8H2,1-2H3,(H,22,30)(H2,21,24,25)/t13?,14?,15-,19+/m0/s1
InChIKeyCXXPEFCDLBHHCS-CALVRSAPSA-N
XLogP-1.45
TPSA177.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[3-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
CID 6456013
(2S,3S,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58085636
(2S,3S,4R)-5-[6-amino-2-(3-piperidin-1-ylprop-1-ynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46874560
5-(6-amino-2-prop-1-ynylpurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 142971076
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
ethyl 4-[3-[6-amino-9-[(2R,3S,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 163459450
(2S,4S,5R)-5-[2-[3-(1-acetylpiperidin-4-yl)prop-1-ynyl]-6-aminopurin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 59716266
5-[6-amino-2-[3-[4-(pyrrolidine-1-carbonyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11627834
ethane;(3-oxocyclopentyl)methyl 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
CID 123740104
5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-1-ynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67280790
methyl N-[3-[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylcarbamate
CID 75311735
methyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1,1,2,2,2-pentadeuterioethylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]cyclohexane-1-carboxylate
CID 71313459

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate (CID 71085735) is methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(CN4CCC(C(=O)OC)CC4)nc32)C(O)C1O.
What is the InChIKey of methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is CXXPEFCDLBHHCS-CALVRSAPSA-N. The full InChI is InChI=1S/C20H29N7O6/c1-3-22-18(30)15-13(28)14(29)19(33-15)27-9-23-12-16(21)24-11(25-17(12)27)8-26-6-4-10(5-7-26)20(31)32-2/h9-10,13-15,19,28-29H,3-8H2,1-2H3,(H,22,30)(H2,21,24,25)/t13?,14?,15-,19+/m0/s1.
What are the key properties of methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate?
methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 463.50 g/mol, XLogP of -1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 71085735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).