methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate

C26H28N6O4 — CID 66630908

IUPACmethyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
SMILESCOC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](N)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C26H28N6O4/c1-36-26(35)24-30-23(20-25(31-24)32(14-29-20)19-12-18(27)21(33)22(19)34)28-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-19,21-22,33-34H,12-13,27H2,1H3,(H,28,30,31)/t18-,19+,21+,22-/m0/s1
InChIKeyBKKXHWDNMICARJ-PSBKLILYSA-N
MW488.55 g/mol
LogP1.85
Rot. Bonds7

About methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate

methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate (PubChem CID 66630908) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
PubChem CID66630908
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Namemethyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
SMILESCOC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](N)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C26H28N6O4/c1-36-26(35)24-30-23(20-25(31-24)32(14-29-20)19-12-18(27)21(33)22(19)34)28-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-19,21-22,33-34H,12-13,27H2,1H3,(H,28,30,31)/t18-,19+,21+,22-/m0/s1
InChIKeyBKKXHWDNMICARJ-PSBKLILYSA-N
XLogP1.85
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate with MolForge

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Related Compounds

9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-N-(2-aminoethyl)-6-(2,2-diphenylethylamino)purine-2-carboxamide;hydrochloride
CID 66630567
(1R,2R,3R,5R)-3-amino-5-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 87088530
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid
CID 68960915
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
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68916532
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-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide
CID 74831118
N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrazol-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66645777
1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 88576240

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate?
The IUPAC name of methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate (CID 66630908) is methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate.
What is the SMILES notation for methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate?
The canonical SMILES for methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate is COC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](N)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate?
The InChIKey is BKKXHWDNMICARJ-PSBKLILYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-36-26(35)24-30-23(20-25(31-24)32(14-29-20)19-12-18(27)21(33)22(19)34)28-13-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-19,21-22,33-34H,12-13,27H2,1H3,(H,28,30,31)/t18-,19+,21+,22-/m0/s1.
What are the key properties of methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate?
methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate has a molecular weight of 488.55 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[(1R,2S,3R,4S)-4-amino-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylate is sourced from PubChem (CID 66630908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).