N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide

C21H22N8O4 — CID 144566273

IUPACN-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)[C@@H]1CC(O)C(n2cnc3c(N)nc(C#CCN(C)C(=O)c4cccnc4)nc32)O1
InChIInChI=1S/C21H22N8O4/c1-23-19(31)14-9-13(30)21(33-14)29-11-25-16-17(22)26-15(27-18(16)29)6-4-8-28(2)20(32)12-5-3-7-24-10-12/h3,5,7,10-11,13-14,21,30H,8-9H2,1-2H3,(H,23,31)(H2,22,26,27)/t13?,14-,21?/m0/s1
InChIKeyLSRXSOGXAMGSIV-GJGORFQUSA-N
MW450.46 g/mol
LogP-0.68
Rot. Bonds4

About N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide

N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide (PubChem CID 144566273) has the molecular formula C21H22N8O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide
PubChem CID144566273
Molecular FormulaC21H22N8O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC NameN-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)[C@@H]1CC(O)C(n2cnc3c(N)nc(C#CCN(C)C(=O)c4cccnc4)nc32)O1
InChIInChI=1S/C21H22N8O4/c1-23-19(31)14-9-13(30)21(33-14)29-11-25-16-17(22)26-15(27-18(16)29)6-4-8-28(2)20(32)12-5-3-7-24-10-12/h3,5,7,10-11,13-14,21,30H,8-9H2,1-2H3,(H,23,31)(H2,22,26,27)/t13?,14-,21?/m0/s1
InChIKeyLSRXSOGXAMGSIV-GJGORFQUSA-N
XLogP-0.68
TPSA161.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide
CID 131974680
N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-2-carboxamide
CID 131974840
N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-1,2-thiazole-5-carboxamide
CID 131974679
(2S,3S,4R,5R)-5-[6-amino-2-[3-[benzoyl(cyclopropyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 73051722
(3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 131974707
methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3-hydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate
CID 123938969
N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 123180634
N-[3-[6-amino-9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridine-2-carboxamide
CID 131974649
N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide
CID 131974698
5-[6-amino-2-[3-(4-sulfanylcyclohexyl)prop-1-ynyl]purin-9-yl]-N-ethyl-4-hydroxyoxolane-2-carboxamide
CID 142971079
(2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 118198234
methyl N-[3-[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylcarbamate
CID 75311735

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide (CID 144566273) is N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide is CNC(=O)[C@@H]1CC(O)C(n2cnc3c(N)nc(C#CCN(C)C(=O)c4cccnc4)nc32)O1.
What is the InChIKey of N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide?
The InChIKey is LSRXSOGXAMGSIV-GJGORFQUSA-N. The full InChI is InChI=1S/C21H22N8O4/c1-23-19(31)14-9-13(30)21(33-14)29-11-25-16-17(22)26-15(27-18(16)29)6-4-8-28(2)20(32)12-5-3-7-24-10-12/h3,5,7,10-11,13-14,21,30H,8-9H2,1-2H3,(H,23,31)(H2,22,26,27)/t13?,14-,21?/m0/s1.
What are the key properties of N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide?
N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide has a molecular weight of 450.46 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-9-[(5S)-3-hydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 144566273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).