N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide

C20H21N5O5 — CID 11047891

IUPACN-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESC=CCO[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C20H21N5O5/c1-2-8-29-16-13(9-26)30-20(15(16)27)25-11-23-14-17(21-10-22-18(14)25)24-19(28)12-6-4-3-5-7-12/h2-7,10-11,13,15-16,20,26-27H,1,8-9H2,(H,21,22,24,28)/t13-,15-,16-,20-/m1/s1
InChIKeyGXHNNPQIOOTSRU-KHTYJDQRSA-N
MW411.42 g/mol
LogP0.90
Rot. Bonds7

About N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 11047891) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide
PubChem CID11047891
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC NameN-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide
SMILESC=CCO[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO
InChIInChI=1S/C20H21N5O5/c1-2-8-29-16-13(9-26)30-20(15(16)27)25-11-23-14-17(21-10-22-18(14)25)24-19(28)12-6-4-3-5-7-12/h2-7,10-11,13,15-16,20,26-27H,1,8-9H2,(H,21,22,24,28)/t13-,15-,16-,20-/m1/s1
InChIKeyGXHNNPQIOOTSRU-KHTYJDQRSA-N
XLogP0.90
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,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
[(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)-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)-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
[(2R,3R,4R,5R)-4-[[(2R,3R,4R,5R)-4-acetyloxy-3-[[(2R,3R,4R,5R)-4-acetyloxy-5-(6-benzamidopurin-9-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy]-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methoxy]-2-(6-benzamidopurin-9-yl)-5-(methoxymethyl)oxolan-3-yl] acetate
CID 102389564
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-[(2R,3S,5R)-5-(dimethylphosphorylmethoxy)-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 159314215

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide (CID 11047891) is N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide is C=CCO[C@H]1[C@@H](O)[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO.
What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is GXHNNPQIOOTSRU-KHTYJDQRSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-2-8-29-16-13(9-26)30-20(15(16)27)25-11-23-14-17(21-10-22-18(14)25)24-19(28)12-6-4-3-5-7-12/h2-7,10-11,13,15-16,20,26-27H,1,8-9H2,(H,21,22,24,28)/t13-,15-,16-,20-/m1/s1.
What are the key properties of N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide?
N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 411.42 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 11047891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).