(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

C28H33N7O6 — CID 159136302

IUPAC(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
SMILESCN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C(=O)CCCOCc1ccccc1
InChIInChI=1S/C28H33N7O6/c1-34(20(36)10-6-14-40-15-17-7-3-2-4-8-17)13-5-9-19-32-25(29)21-26(33-19)35(16-30-21)28-23(38)22(37)24(41-28)27(39)31-18-11-12-18/h2-4,7-8,16,18,22-24,28,37-38H,6,10-15H2,1H3,(H,31,39)(H2,29,32,33)/t22?,23-,24-,28+/m0/s1
InChIKeyNDICJDQZSXOHPX-PILZJMABSA-N
MW563.62 g/mol
LogP0.11
Rot. Bonds10

About (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

(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 (PubChem CID 159136302) has the molecular formula C28H33N7O6 and a molecular weight of 563.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159136302
Molecular FormulaC28H33N7O6
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Name(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
SMILESCN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C(=O)CCCOCc1ccccc1
InChIInChI=1S/C28H33N7O6/c1-34(20(36)10-6-14-40-15-17-7-3-2-4-8-17)13-5-9-19-32-25(29)21-26(33-19)35(16-30-21)28-23(38)22(37)24(41-28)27(39)31-18-11-12-18/h2-4,7-8,16,18,22-24,28,37-38H,6,10-15H2,1H3,(H,31,39)(H2,29,32,33)/t22?,23-,24-,28+/m0/s1
InChIKeyNDICJDQZSXOHPX-PILZJMABSA-N
XLogP0.11
TPSA177.95 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5R)-5-[6-amino-2-[3-[cyclopropyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[ethyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(2S,4S,5R)-5-[6-amino-2-[3-[methyl-(2-phenylacetyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide;(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;(2S,4S,5R)-5-[6-amino-2-[3-[methyl(propanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 159136297
methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate
CID 75311787
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
(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
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)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 73051102
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
methyl N-[3-[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylcarbamate
CID 75311735
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)C(O)[C@@H]3O)c2n1)C(=O)CCCOCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is NDICJDQZSXOHPX-PILZJMABSA-N. The full InChI is InChI=1S/C28H33N7O6/c1-34(20(36)10-6-14-40-15-17-7-3-2-4-8-17)13-5-9-19-32-25(29)21-26(33-19)35(16-30-21)28-23(38)22(37)24(41-28)27(39)31-18-11-12-18/h2-4,7-8,16,18,22-24,28,37-38H,6,10-15H2,1H3,(H,31,39)(H2,29,32,33)/t22?,23-,24-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 563.62 g/mol, XLogP of 0.11, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159136302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).