[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate

C26H25N5O6 — CID 23278061

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](COC(=O)c3ccc(C)cc3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H25N5O6/c1-14-3-7-16(8-4-14)24(34)30-22-19-23(28-12-27-22)31(13-29-19)25-21(33)20(32)18(37-25)11-36-26(35)17-9-5-15(2)6-10-17/h3-10,12-13,18,20-21,25,32-33H,11H2,1-2H3,(H,27,28,30,34)/t18-,20-,21-,25-/m1/s1
InChIKeyCWFGEOWSYWAOKB-GUQHISFFSA-N
MW503.52 g/mol
LogP2.17
Rot. Bonds6

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 23278061) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID23278061
Molecular FormulaC26H25N5O6
Molecular Weight503.52 g/mol
Exact Mass503.18
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](COC(=O)c3ccc(C)cc3)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C26H25N5O6/c1-14-3-7-16(8-4-14)24(34)30-22-19-23(28-12-27-22)31(13-29-19)25-21(33)20(32)18(37-25)11-36-26(35)17-9-5-15(2)6-10-17/h3-10,12-13,18,20-21,25,32-33H,11H2,1-2H3,(H,27,28,30,34)/t18-,20-,21-,25-/m1/s1
InChIKeyCWFGEOWSYWAOKB-GUQHISFFSA-N
XLogP2.17
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl 4-methylbenzoate
CID 23255486
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
4-tert-butyl-N-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70169605
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11079354
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
[(3aS,4R,6R,6aS)-4-(6-benzamidopurin-9-yl)-2,2-dioxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxathiol-6-yl]methyl benzoate
CID 51056054
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-3-benzoylsulfanyloxolan-2-yl]methyl benzoate
CID 99653802
[(2S,3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2-diethoxyphosphoryl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 102438995

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate (CID 23278061) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](COC(=O)c3ccc(C)cc3)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is CWFGEOWSYWAOKB-GUQHISFFSA-N. The full InChI is InChI=1S/C26H25N5O6/c1-14-3-7-16(8-4-14)24(34)30-22-19-23(28-12-27-22)31(13-29-19)25-21(33)20(32)18(37-25)11-36-26(35)17-9-5-15(2)6-10-17/h3-10,12-13,18,20-21,25,32-33H,11H2,1-2H3,(H,27,28,30,34)/t18-,20-,21-,25-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 503.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 23278061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).