9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid

C30H32N6O5 — CID 68960915

IUPAC9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid
SMILESO=C(O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](NC(=O)C4CCC4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C30H32N6O5/c37-24-21(33-29(39)19-12-7-13-19)14-22(25(24)38)36-16-32-23-26(34-27(30(40)41)35-28(23)36)31-15-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16,19-22,24-25,37-38H,7,12-15H2,(H,33,39)(H,40,41)(H,31,34,35)/t21-,22+,24+,25-/m0/s1
InChIKeyUCLUZDWOINUOCR-AICRDVKUSA-N
MW556.62 g/mol
LogP2.72
Rot. Bonds9

About 9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid

9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid (PubChem CID 68960915) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid.

Molecular Properties

Compound Name9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid
PubChem CID68960915
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid
SMILESO=C(O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](NC(=O)C4CCC4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C30H32N6O5/c37-24-21(33-29(39)19-12-7-13-19)14-22(25(24)38)36-16-32-23-26(34-27(30(40)41)35-28(23)36)31-15-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16,19-22,24-25,37-38H,7,12-15H2,(H,33,39)(H,40,41)(H,31,34,35)/t21-,22+,24+,25-/m0/s1
InChIKeyUCLUZDWOINUOCR-AICRDVKUSA-N
XLogP2.72
TPSA162.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]cyclobutanecarboxamide
CID 67019351
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]cyclobutanecarboxamide;dihydrochloride
CID 67019350
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]cyclopropanecarboxamide
CID 46230239
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66630578
N-[(1S,2R,3S,4R)-4-[2-(4-aminopiperidin-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;dihydrochloride
CID 67019394
N-[(1S,2R,3S,4R)-4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]butanamide
CID 86622642
methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 66630908
N-[(1S,2R,3S,4R)-4-[2-[(3S)-3-[[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]cyclohexyl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59418873
N-[(1S,2R,3S,4R)-4-[2-(cyclohexylmethyldiazenyl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 90981246
tert-butyl (3S)-3-[[9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2-hydroxy-3-(2,2,2-trifluoroacetyl)oxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]amino]pyrrolidine-1-carboxylate
CID 66631203
N-[(1S,2R,3S,4R)-4-[2-[2-(cyclohexylmethylidene)hydrazinyl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630748
[(1S,2R,3S,5R)-3-(cyclobutanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
CID 67019365

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid?
The IUPAC name of 9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid (CID 68960915) is 9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid.
What is the SMILES notation for 9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid?
The canonical SMILES for 9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid is O=C(O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](NC(=O)C4CCC4)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid?
The InChIKey is UCLUZDWOINUOCR-AICRDVKUSA-N. The full InChI is InChI=1S/C30H32N6O5/c37-24-21(33-29(39)19-12-7-13-19)14-22(25(24)38)36-16-32-23-26(34-27(30(40)41)35-28(23)36)31-15-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,16,19-22,24-25,37-38H,7,12-15H2,(H,33,39)(H,40,41)(H,31,34,35)/t21-,22+,24+,25-/m0/s1.
What are the key properties of 9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid?
9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid has a molecular weight of 556.62 g/mol, XLogP of 2.72, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid is sourced from PubChem (CID 68960915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).