(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide

C26H27ClN6O4 — CID 44593190

IUPAC(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H27ClN6O4/c1-28-22-18-23(32-26(27)31-22)33(14-30-18)25-20(35)19(34)21(37-25)24(36)29-13-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17,19-21,25,34-35H,12-13H2,1H3,(H,29,36)(H,28,31,32)/t19-,20+,21-,25+/m0/s1
InChIKeyYIUMXCAOZSZPMP-UGCAPWQASA-N
MW522.99 g/mol
LogP2.48
Rot. Bonds8

About (2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 44593190) has the molecular formula C26H27ClN6O4 and a molecular weight of 522.99 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID44593190
Molecular FormulaC26H27ClN6O4
Molecular Weight522.99 g/mol
Exact Mass522.18
IUPAC Name(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H27ClN6O4/c1-28-22-18-23(32-26(27)31-22)33(14-30-18)25-20(35)19(34)21(37-25)24(36)29-13-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17,19-21,25,34-35H,12-13H2,1H3,(H,29,36)(H,28,31,32)/t19-,20+,21-,25+/m0/s1
InChIKeyYIUMXCAOZSZPMP-UGCAPWQASA-N
XLogP2.48
TPSA134.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

5-[2-chloro-6-(methylamino)purin-9-yl]-N-(cyclopropylmethyl)-3,4-dihydroxyoxolane-2-carboxamide
CID 56674720
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]butanoic acid
CID 89212254
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
[(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 44593166
2-[(2R,4S,5R)-5-[2-chloro-6-[[(1S)-1-phenylethyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid;sulfane
CID 159388438
9-[(3R,4S,5S)-3,4-dihydroxy-5-(propylcarbamoyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-(2-piperidin-1-ylethyl)purine-2-carboxamide
CID 142081111
5-[2-chloro-6-[(2-methylphenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56674033
N-(2-aminoethyl)-6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 11192424
(2S,3S,4R,5R)-5-[2-(3-aminopropylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 67639912
(2S,3S,4R,5S)-5-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10348834
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-[(3-chlorophenyl)methyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 44593259
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide (CID 44593190) is (2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide is CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](C(=O)NCCC(c2ccccc2)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is YIUMXCAOZSZPMP-UGCAPWQASA-N. The full InChI is InChI=1S/C26H27ClN6O4/c1-28-22-18-23(32-26(27)31-22)33(14-30-18)25-20(35)19(34)21(37-25)24(36)29-13-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17,19-21,25,34-35H,12-13H2,1H3,(H,29,36)(H,28,31,32)/t19-,20+,21-,25+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-N-(3,3-diphenylpropyl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 44593190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).