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

C30H29N7O6 — CID 51361634

IUPACN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)/C=C/[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O)[C@@H]3O)c2c1
InChIInChI=1S/C30H29N7O6/c1-42-19-7-8-21-20(13-19)18(14-32-21)11-12-31-23(38)10-9-22-25(39)26(40)30(43-22)37-16-35-24-27(33-15-34-28(24)37)36-29(41)17-5-3-2-4-6-17/h2-10,13-16,22,25-26,30,32,39-40H,11-12H2,1H3,(H,31,38)(H,33,34,36,41)/b10-9+/t22-,25-,26-,30-/m1/s1
InChIKeyAHUQZJJLOMYSDU-URXKUSLTSA-N
MW583.61 g/mol
LogP2.10
Rot. Bonds9

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

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 51361634) has the molecular formula C30H29N7O6 and a molecular weight of 583.61 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-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-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
PubChem CID51361634
Molecular FormulaC30H29N7O6
Molecular Weight583.61 g/mol
Exact Mass583.22
IUPAC NameN-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)/C=C/[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O)[C@@H]3O)c2c1
InChIInChI=1S/C30H29N7O6/c1-42-19-7-8-21-20(13-19)18(14-32-21)11-12-31-23(38)10-9-22-25(39)26(40)30(43-22)37-16-35-24-27(33-15-34-28(24)37)36-29(41)17-5-3-2-4-6-17/h2-10,13-16,22,25-26,30,32,39-40H,11-12H2,1H3,(H,31,38)(H,33,34,36,41)/b10-9+/t22-,25-,26-,30-/m1/s1
InChIKeyAHUQZJJLOMYSDU-URXKUSLTSA-N
XLogP2.10
TPSA176.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-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-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide (CID 51361634) is N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-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-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-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-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide is COc1ccc2[nH]cc(CCNC(=O)/C=C/[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](O)[C@@H]3O)c2c1.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is AHUQZJJLOMYSDU-URXKUSLTSA-N. The full InChI is InChI=1S/C30H29N7O6/c1-42-19-7-8-21-20(13-19)18(14-32-21)11-12-31-23(38)10-9-22-25(39)26(40)30(43-22)37-16-35-24-27(33-15-34-28(24)37)36-29(41)17-5-3-2-4-6-17/h2-10,13-16,22,25-26,30,32,39-40H,11-12H2,1H3,(H,31,38)(H,33,34,36,41)/b10-9+/t22-,25-,26-,30-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 583.61 g/mol, XLogP of 2.10, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(E)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 51361634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).