N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide

C19H19N5O5 — CID 169316311

IUPACN-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CCO[C@H]1C2O)c1ccccc1
InChIInChI=1S/C19H19N5O5/c25-8-19-6-7-28-13(14(19)26)18(29-19)24-10-22-12-15(20-9-21-16(12)24)23-17(27)11-4-2-1-3-5-11/h1-5,9-10,13-14,18,25-26H,6-8H2,(H,20,21,23,27)/t13-,14?,18+,19+/m0/s1
InChIKeyDLENLYUOIDJCEG-GHKGMQEVSA-N
MW397.39 g/mol
LogP0.49
Rot. Bonds4

About N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide

N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide (PubChem CID 169316311) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
PubChem CID169316311
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC NameN-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CCO[C@H]1C2O)c1ccccc1
InChIInChI=1S/C19H19N5O5/c25-8-19-6-7-28-13(14(19)26)18(29-19)24-10-22-12-15(20-9-21-16(12)24)23-17(27)11-4-2-1-3-5-11/h1-5,9-10,13-14,18,25-26H,6-8H2,(H,20,21,23,27)/t13-,14?,18+,19+/m0/s1
InChIKeyDLENLYUOIDJCEG-GHKGMQEVSA-N
XLogP0.49
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
CID 10971004
N-[9-[(1R,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-5-methoxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 59509649
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
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-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 165004962
N-[9-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
N-[9-[(2R,3R)-3-phenylselanyloxolan-2-yl]purin-6-yl]benzamide
CID 10576087
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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide (CID 169316311) is N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CCO[C@H]1C2O)c1ccccc1.
What is the InChIKey of N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide?
The InChIKey is DLENLYUOIDJCEG-GHKGMQEVSA-N. The full InChI is InChI=1S/C19H19N5O5/c25-8-19-6-7-28-13(14(19)26)18(29-19)24-10-22-12-15(20-9-21-16(12)24)23-17(27)11-4-2-1-3-5-11/h1-5,9-10,13-14,18,25-26H,6-8H2,(H,20,21,23,27)/t13-,14?,18+,19+/m0/s1.
What are the key properties of N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide?
N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide has a molecular weight of 397.39 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide is sourced from PubChem (CID 169316311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).