(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

C24H25N7O5 — CID 73051722

IUPAC(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
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C(=O)c4ccccc4)C4CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H25N7O5/c1-26-22(34)19-17(32)18(33)24(36-19)31-12-27-16-20(25)28-15(29-21(16)31)8-5-11-30(14-9-10-14)23(35)13-6-3-2-4-7-13/h2-4,6-7,12,14,17-19,24,32-33H,9-11H2,1H3,(H,26,34)(H2,25,28,29)/t17-,18+,19-,24+/m0/s1
InChIKeyUSWHBVRWIXRCHA-UAKAABGRSA-N
MW491.51 g/mol
LogP-0.57
Rot. Bonds5

About (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

(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 (PubChem CID 73051722) has the molecular formula C24H25N7O5 and a molecular weight of 491.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73051722
Molecular FormulaC24H25N7O5
Molecular Weight491.51 g/mol
Exact Mass491.19
IUPAC Name(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
SMILESCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C(=O)c4ccccc4)C4CC4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H25N7O5/c1-26-22(34)19-17(32)18(33)24(36-19)31-12-27-16-20(25)28-15(29-21(16)31)8-5-11-30(14-9-10-14)23(35)13-6-3-2-4-7-13/h2-4,6-7,12,14,17-19,24,32-33H,9-11H2,1H3,(H,26,34)(H2,25,28,29)/t17-,18+,19-,24+/m0/s1
InChIKeyUSWHBVRWIXRCHA-UAKAABGRSA-N
XLogP-0.57
TPSA168.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 5-0.57
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-[benzoyl(cyclopropyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide with MolForge

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Related Compounds

(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
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-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide
CID 118198254
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
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
(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
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
methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate
CID 75311787
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CCN(C(=O)c4ccccc4)C4CC4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is USWHBVRWIXRCHA-UAKAABGRSA-N. The full InChI is InChI=1S/C24H25N7O5/c1-26-22(34)19-17(32)18(33)24(36-19)31-12-27-16-20(25)28-15(29-21(16)31)8-5-11-30(14-9-10-14)23(35)13-6-3-2-4-7-13/h2-4,6-7,12,14,17-19,24,32-33H,9-11H2,1H3,(H,26,34)(H2,25,28,29)/t17-,18+,19-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.51 g/mol, XLogP of -0.57, 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-[benzoyl(cyclopropyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 73051722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).