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

C35H36N10O9 — CID 163478876

IUPACN-[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
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C18H19N5O4.C17H17N5O5/c1-2-11-13(24)14(25)18(27-11)23-9-21-12-15(19-8-20-16(12)23)22-17(26)10-6-4-3-5-7-10;23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h3-9,11,13-14,18,24-25H,2H2,1H3,(H,19,20,22,26);1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26)/t11-,13?,14+,18-;10-,12?,13+,17-/m11/s1
InChIKeyCCVBPJMWMRGMNT-VKIYPTOBSA-N
MW740.73 g/mol
LogP0.80
Rot. Bonds8

About 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

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 (PubChem CID 163478876) has the molecular formula C35H36N10O9 and a molecular weight of 740.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID163478876
Molecular FormulaC35H36N10O9
Molecular Weight740.73 g/mol
Exact Mass740.27
IUPAC NameN-[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
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C18H19N5O4.C17H17N5O5/c1-2-11-13(24)14(25)18(27-11)23-9-21-12-15(19-8-20-16(12)23)22-17(26)10-6-4-3-5-7-10;23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h3-9,11,13-14,18,24-25H,2H2,1H3,(H,19,20,22,26);1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26)/t11-,13?,14+,18-;10-,12?,13+,17-/m11/s1
InChIKeyCCVBPJMWMRGMNT-VKIYPTOBSA-N
XLogP0.80
TPSA265.01 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.73
LogP ≤ 50.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 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 with MolForge

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Related Compounds

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
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 174232695
N-[9-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 66650745
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
4-tert-butyl-N-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70169605
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](O)C1O.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CCVBPJMWMRGMNT-VKIYPTOBSA-N. The full InChI is InChI=1S/C18H19N5O4.C17H17N5O5/c1-2-11-13(24)14(25)18(27-11)23-9-21-12-15(19-8-20-16(12)23)22-17(26)10-6-4-3-5-7-10;23-6-10-12(24)13(25)17(27-10)22-8-20-11-14(18-7-19-15(11)22)21-16(26)9-4-2-1-3-5-9/h3-9,11,13-14,18,24-25H,2H2,1H3,(H,19,20,22,26);1-5,7-8,10,12-13,17,23-25H,6H2,(H,18,19,21,26)/t11-,13?,14+,18-;10-,12?,13+,17-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 740.73 g/mol, XLogP of 0.80, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163478876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).