N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide

C20H19N5O4 — CID 16745880

IUPACN-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESC#CCO[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C20H19N5O4/c1-2-8-28-14-9-16(29-15(14)10-26)25-12-23-17-18(21-11-22-19(17)25)24-20(27)13-6-4-3-5-7-13/h1,3-7,11-12,14-16,26H,8-10H2,(H,21,22,24,27)/t14-,15-,16-/m1/s1
InChIKeyIZMNNUPSRDMEKL-BZUAXINKSA-N
MW393.40 g/mol
LogP1.38
Rot. Bonds6

About N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 16745880) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID16745880
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC NameN-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESC#CCO[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C20H19N5O4/c1-2-8-28-14-9-16(29-15(14)10-26)25-12-23-17-18(21-11-22-19(17)25)24-20(27)13-6-4-3-5-7-13/h1,3-7,11-12,14-16,26H,8-10H2,(H,21,22,24,27)/t14-,15-,16-/m1/s1
InChIKeyIZMNNUPSRDMEKL-BZUAXINKSA-N
XLogP1.38
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

IB-Meca
CID 123683
Benzyladenosine
CID 92208
Metrifudil
CID 65710
(R)-Pia
CID 93205
Peneca
CID 9953255
Benzyl-amp
CID 59310
Adenosine, N(6)-[3-iodobenzyl]-4'-[N-ethylcarbamoyl]-4'-dehydroxymethyl
CID 10481912
Benzyladenine 9-glucoside
CID 11552796
2-Phenylethylyl-adenosine derivative
CID 44598833
9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine
CID 139267760
(S)-Pia
CID 5312112
N6-methoxy-2-[(4-methylphenyl)ethynyl]adenosine
CID 9801709

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide (CID 16745880) is N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide is C#CCO[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is IZMNNUPSRDMEKL-BZUAXINKSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-2-8-28-14-9-16(29-15(14)10-26)25-12-23-17-18(21-11-22-19(17)25)24-20(27)13-6-4-3-5-7-13/h1,3-7,11-12,14-16,26H,8-10H2,(H,21,22,24,27)/t14-,15-,16-/m1/s1.
What are the key properties of N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 393.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 16745880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).