(2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

C23H24N6O5 — CID 177442434

IUPAC(2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1ccccc1OCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C23H24N6O5/c1-12-5-2-3-6-14(12)33-10-4-7-15-27-20(24)16-21(28-15)29(11-25-16)23-18(31)17(30)19(34-23)22(32)26-13-8-9-13/h2-3,5-6,11,13,17-19,23,30-31H,8-10H2,1H3,(H,26,32)(H2,24,27,28)/t17-,18+,19-,23+/m0/s1
InChIKeyCESHMAFJWZSXMY-QPXQOZNCSA-N
MW464.48 g/mol
LogP0.05
Rot. Bonds5

About (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 177442434) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID177442434
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name(2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
SMILESCc1ccccc1OCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C23H24N6O5/c1-12-5-2-3-6-14(12)33-10-4-7-15-27-20(24)16-21(28-15)29(11-25-16)23-18(31)17(30)19(34-23)22(32)26-13-8-9-13/h2-3,5-6,11,13,17-19,23,30-31H,8-10H2,1H3,(H,26,32)(H2,24,27,28)/t17-,18+,19-,23+/m0/s1
InChIKeyCESHMAFJWZSXMY-QPXQOZNCSA-N
XLogP0.05
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4R,5R)-5-[6-amino-2-[3-(3,4,5-trimethoxyphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 177498705
methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate
CID 75311787
(2-methoxyphenyl) 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 88978452
methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate
CID 75311789
(2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58092515
(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 159136302
cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42640915
methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate
CID 58092525
cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42642611
cyclobutylmethyl 4-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 25093737
(1-methylpyrrolidin-3-yl)methyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 42642061
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide (CID 177442434) is (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide is Cc1ccccc1OCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is CESHMAFJWZSXMY-QPXQOZNCSA-N. The full InChI is InChI=1S/C23H24N6O5/c1-12-5-2-3-6-14(12)33-10-4-7-15-27-20(24)16-21(28-15)29(11-25-16)23-18(31)17(30)19(34-23)22(32)26-13-8-9-13/h2-3,5-6,11,13,17-19,23,30-31H,8-10H2,1H3,(H,26,32)(H2,24,27,28)/t17-,18+,19-,23+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 464.48 g/mol, XLogP of 0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 177442434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).