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

C28H26N6O7 — CID 10840554

IUPACN-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C28H26N6O7/c35-13-19-21(36)22(40-12-6-11-33-26(38)17-9-4-5-10-18(17)27(33)39)28(41-19)34-15-31-20-23(29-14-30-24(20)34)32-25(37)16-7-2-1-3-8-16/h1-5,7-10,14-15,19,21-22,28,35-36H,6,11-13H2,(H,29,30,32,37)/t19-,21-,22-,28-/m1/s1
InChIKeyNCGKOEZRTHEKKP-UEAKJPDSSA-N
MW558.55 g/mol
LogP1.40
Rot. Bonds9

About 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

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 (PubChem CID 10840554) has the molecular formula C28H26N6O7 and a molecular weight of 558.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID10840554
Molecular FormulaC28H26N6O7
Molecular Weight558.55 g/mol
Exact Mass558.19
IUPAC NameN-[9-[(2R,3R,4R,5R)-3-[3-(1,3-dioxoisoindol-2-yl)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCCCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C28H26N6O7/c35-13-19-21(36)22(40-12-6-11-33-26(38)17-9-4-5-10-18(17)27(33)39)28(41-19)34-15-31-20-23(29-14-30-24(20)34)32-25(37)16-7-2-1-3-8-16/h1-5,7-10,14-15,19,21-22,28,35-36H,6,11-13H2,(H,29,30,32,37)/t19-,21-,22-,28-/m1/s1
InChIKeyNCGKOEZRTHEKKP-UEAKJPDSSA-N
XLogP1.40
TPSA169.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(6-tritylsulfanylhexoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 15382593
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,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,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
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
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)-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-[(3R,4R)-4-hydroxy-5-(hydroxymethyl)-3-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxymethoxy]oxolan-2-yl]purin-6-yl]benzamide
CID 146322699

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OCCCN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is NCGKOEZRTHEKKP-UEAKJPDSSA-N. The full InChI is InChI=1S/C28H26N6O7/c35-13-19-21(36)22(40-12-6-11-33-26(38)17-9-4-5-10-18(17)27(33)39)28(41-19)34-15-31-20-23(29-14-30-24(20)34)32-25(37)16-7-2-1-3-8-16/h1-5,7-10,14-15,19,21-22,28,35-36H,6,11-13H2,(H,29,30,32,37)/t19-,21-,22-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.55 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10840554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).