N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide

C30H26N6O5 — CID 51361630

IUPACN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCc1cccc2ccccc12
InChIInChI=1S/C30H26N6O5/c37-23(31-15-20-11-6-10-18-7-4-5-12-21(18)20)14-13-22-25(38)26(39)30(41-22)36-17-34-24-27(32-16-33-28(24)36)35-29(40)19-8-2-1-3-9-19/h1-14,16-17,22,25-26,30,38-39H,15H2,(H,31,37)(H,32,33,35,40)/b14-13+/t22-,25-,26-,30-/m1/s1
InChIKeyIAMFWMQMNPKWEZ-HAVZWTCJSA-N
MW550.58 g/mol
LogP2.72
Rot. Bonds7

About N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 51361630) has the molecular formula C30H26N6O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID51361630
Molecular FormulaC30H26N6O5
Molecular Weight550.58 g/mol
Exact Mass550.20
IUPAC NameN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESO=C(/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCc1cccc2ccccc12
InChIInChI=1S/C30H26N6O5/c37-23(31-15-20-11-6-10-18-7-4-5-12-21(18)20)14-13-22-25(38)26(39)30(41-22)36-17-34-24-27(32-16-33-28(24)36)35-29(40)19-8-2-1-3-9-19/h1-14,16-17,22,25-26,30,38-39H,15H2,(H,31,37)(H,32,33,35,40)/b14-13+/t22-,25-,26-,30-/m1/s1
InChIKeyIAMFWMQMNPKWEZ-HAVZWTCJSA-N
XLogP2.72
TPSA151.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-(2-diethoxyphosphoryl-2-fluoroethenyl)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 91434467
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-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl]-2,2-diphenylacetamide
CID 46875283
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
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)-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,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159314215
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
4-hydroxy-N-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-3-yl]benzamide
CID 11071465

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide (CID 51361630) is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide is O=C(/C=C/[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O)NCc1cccc2ccccc12.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is IAMFWMQMNPKWEZ-HAVZWTCJSA-N. The full InChI is InChI=1S/C30H26N6O5/c37-23(31-15-20-11-6-10-18-7-4-5-12-21(18)20)14-13-22-25(38)26(39)30(41-22)36-17-34-24-27(32-16-33-28(24)36)35-29(40)19-8-2-1-3-9-19/h1-14,16-17,22,25-26,30,38-39H,15H2,(H,31,37)(H,32,33,35,40)/b14-13+/t22-,25-,26-,30-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 550.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-(naphthalen-1-ylmethylamino)-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 51361630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).