N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C26H22N6O7 — CID 166470250

IUPACN-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCO[C@@H]1[C@H](O)[C@@H](CON2C(=O)c3ccccc3C2=O)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C26H22N6O7/c1-37-20-19(33)17(11-38-32-24(35)15-9-5-6-10-16(15)25(32)36)39-26(20)31-13-29-18-21(27-12-28-22(18)31)30-23(34)14-7-3-2-4-8-14/h2-10,12-13,17,19-20,26,33H,11H2,1H3,(H,27,28,30,34)/t17-,19-,20-,26-/m1/s1
InChIKeyTZZNXUCXAIWSBM-REMZYBCOSA-N
MW530.50 g/mol
LogP1.58
Rot. Bonds7

About N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 166470250) has the molecular formula C26H22N6O7 and a molecular weight of 530.50 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID166470250
Molecular FormulaC26H22N6O7
Molecular Weight530.50 g/mol
Exact Mass530.15
IUPAC NameN-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESCO[C@@H]1[C@H](O)[C@@H](CON2C(=O)c3ccccc3C2=O)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C26H22N6O7/c1-37-20-19(33)17(11-38-32-24(35)15-9-5-6-10-16(15)25(32)36)39-26(20)31-13-29-18-21(27-12-28-22(18)31)30-23(34)14-7-3-2-4-8-14/h2-10,12-13,17,19-20,26,33H,11H2,1H3,(H,27,28,30,34)/t17-,19-,20-,26-/m1/s1
InChIKeyTZZNXUCXAIWSBM-REMZYBCOSA-N
XLogP1.58
TPSA158.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(4S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 171699416
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
N-[9-[(2R,3R,4R,5R)-5-ethyl-3-methoxy-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 170290375
N-[9-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 177314930
N-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 10840554
[(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-(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,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of 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) is N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is CO[C@@H]1[C@H](O)[C@@H](CON2C(=O)c3ccccc3C2=O)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is TZZNXUCXAIWSBM-REMZYBCOSA-N. The full InChI is InChI=1S/C26H22N6O7/c1-37-20-19(33)17(11-38-32-24(35)15-9-5-6-10-16(15)25(32)36)39-26(20)31-13-29-18-21(27-12-28-22(18)31)30-23(34)14-7-3-2-4-8-14/h2-10,12-13,17,19-20,26,33H,11H2,1H3,(H,27,28,30,34)/t17-,19-,20-,26-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 530.50 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5R)-5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 166470250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).