N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C18H19N5O5 — CID 171699416

IUPACN-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOC1C(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC(CO)[C@@H]1O
InChIInChI=1S/C18H19N5O5/c1-27-14-13(25)11(7-24)28-18(14)23-9-21-12-15(19-8-20-16(12)23)22-17(26)10-5-3-2-4-6-10/h2-6,8-9,11,13-14,18,24-25H,7H2,1H3,(H,19,20,22,26)/t11?,13-,14?,18?/m0/s1
InChIKeyPHFHSPQCDRKMQJ-CNPDHLEJSA-N
MW385.38 g/mol
LogP0.34
Rot. Bonds5

About N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 171699416) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID171699416
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC NameN-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCOC1C(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC(CO)[C@@H]1O
InChIInChI=1S/C18H19N5O5/c1-27-14-13(25)11(7-24)28-18(14)23-9-21-12-15(19-8-20-16(12)23)22-17(26)10-5-3-2-4-6-10/h2-6,8-9,11,13-14,18,24-25H,7H2,1H3,(H,19,20,22,26)/t11?,13-,14?,18?/m0/s1
InChIKeyPHFHSPQCDRKMQJ-CNPDHLEJSA-N
XLogP0.34
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
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,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
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
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-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 166470250
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 127260547
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309

Frequently Asked Questions

What is the IUPAC name of N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 171699416) is N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is COC1C(n2cnc3c(NC(=O)c4ccccc4)ncnc32)OC(CO)[C@@H]1O.
What is the InChIKey of N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is PHFHSPQCDRKMQJ-CNPDHLEJSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-27-14-13(25)11(7-24)28-18(14)23-9-21-12-15(19-8-20-16(12)23)22-17(26)10-5-3-2-4-6-10/h2-6,8-9,11,13-14,18,24-25H,7H2,1H3,(H,19,20,22,26)/t11?,13-,14?,18?/m0/s1.
What are the key properties of N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 385.38 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 171699416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).