N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

C21H21N5O3 — CID 165004962

IUPACN-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESC=C1O[C@H]2C(C)[C@@]1(CC)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C21H21N5O3/c1-4-21-12(2)16(28-13(21)3)20(29-21)26-11-24-15-17(22-10-23-18(15)26)25-19(27)14-8-6-5-7-9-14/h5-12,16,20H,3-4H2,1-2H3,(H,22,23,25,27)/t12?,16-,20+,21+/m0/s1
InChIKeyANDQRQOYYHOICU-YDXCOFOPSA-N
MW391.43 g/mol
LogP3.30
Rot. Bonds4

About N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide

N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide (PubChem CID 165004962) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
PubChem CID165004962
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
SMILESC=C1O[C@H]2C(C)[C@@]1(CC)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C21H21N5O3/c1-4-21-12(2)16(28-13(21)3)20(29-21)26-11-24-15-17(22-10-23-18(15)26)25-19(27)14-8-6-5-7-9-14/h5-12,16,20H,3-4H2,1-2H3,(H,22,23,25,27)/t12?,16-,20+,21+/m0/s1
InChIKeyANDQRQOYYHOICU-YDXCOFOPSA-N
XLogP3.30
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(1S,5R,7R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-yl]benzamide
CID 169316311
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
[(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate
CID 173464909
N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071390
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
[(3S,4R,5R)-5-(6-benzamidopurin-9-yl)-4-methoxy-2-methylideneoxolan-3-yl] diethyl phosphate
CID 101142303
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The IUPAC name of 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) is N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is C=C1O[C@H]2C(C)[C@@]1(CC)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
The InChIKey is ANDQRQOYYHOICU-YDXCOFOPSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-4-21-12(2)16(28-13(21)3)20(29-21)26-11-24-15-17(22-10-23-18(15)26)25-19(27)14-8-6-5-7-9-14/h5-12,16,20H,3-4H2,1-2H3,(H,22,23,25,27)/t12?,16-,20+,21+/m0/s1.
What are the key properties of N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide?
N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide has a molecular weight of 391.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide is sourced from PubChem (CID 165004962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).