N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide

C14H19N5O5 — CID 165156022

IUPACN-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ncc2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c2n1
InChIInChI=1S/C14H19N5O5/c1-6(2)12(23)18-14-15-3-7-11(17-14)19(5-16-7)13-10(22)9(21)8(4-20)24-13/h3,5-6,8-10,13,20-22H,4H2,1-2H3,(H,15,17,18,23)/t8-,9?,10+,13-/m1/s1
InChIKeyFPXJCUSFAAIAML-STJJODOGSA-N
MW337.34 g/mol
LogP-0.97
Rot. Bonds4

About N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide (PubChem CID 165156022) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
PubChem CID165156022
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC NameN-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ncc2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c2n1
InChIInChI=1S/C14H19N5O5/c1-6(2)12(23)18-14-15-3-7-11(17-14)19(5-16-7)13-10(22)9(21)8(4-20)24-13/h3,5-6,8-10,13,20-22H,4H2,1-2H3,(H,15,17,18,23)/t8-,9?,10+,13-/m1/s1
InChIKeyFPXJCUSFAAIAML-STJJODOGSA-N
XLogP-0.97
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 90477183
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,3R,4S,5R)-2-[6-amino-2-(2-ethylanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67567563
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
CID 676112
5-(2-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 19934353
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165901
methyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxypurin-2-yl]carbamate
CID 23253560
N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide;(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 157199863
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide (CID 165156022) is N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ncc2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c2n1.
What is the InChIKey of N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide?
The InChIKey is FPXJCUSFAAIAML-STJJODOGSA-N. The full InChI is InChI=1S/C14H19N5O5/c1-6(2)12(23)18-14-15-3-7-11(17-14)19(5-16-7)13-10(22)9(21)8(4-20)24-13/h3,5-6,8-10,13,20-22H,4H2,1-2H3,(H,15,17,18,23)/t8-,9?,10+,13-/m1/s1.
What are the key properties of N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide has a molecular weight of 337.34 g/mol, XLogP of -0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 165156022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).