N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide

C13H16ClN5O5 — CID 59563108

IUPACN-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide
SMILESCC(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3(C)O)c2n1
InChIInChI=1S/C13H16ClN5O5/c1-5(21)16-12-17-9(14)7-10(18-12)19(4-15-7)11-13(2,23)8(22)6(3-20)24-11/h4,6,8,11,20,22-23H,3H2,1-2H3,(H,16,17,18,21)/t6-,8-,11-,13?/m1/s1
InChIKeyWWKCBEUWIZEXSZ-ZKMIUMHSSA-N
MW357.75 g/mol
LogP-0.56
Rot. Bonds3

About N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide

N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide (PubChem CID 59563108) has the molecular formula C13H16ClN5O5 and a molecular weight of 357.75 g/mol. Its IUPAC name is N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide
PubChem CID59563108
Molecular FormulaC13H16ClN5O5
Molecular Weight357.75 g/mol
Exact Mass357.08
IUPAC NameN-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide
SMILESCC(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3(C)O)c2n1
InChIInChI=1S/C13H16ClN5O5/c1-5(21)16-12-17-9(14)7-10(18-12)19(4-15-7)11-13(2,23)8(22)6(3-20)24-11/h4,6,8,11,20,22-23H,3H2,1-2H3,(H,16,17,18,21)/t6-,8-,11-,13?/m1/s1
InChIKeyWWKCBEUWIZEXSZ-ZKMIUMHSSA-N
XLogP-0.56
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide
CID 166015986
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-2-one
CID 58777236
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
2-[2-amino-6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 67431468
(2R,3R,4R,5R)-2-(2-amino-6-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 56658823

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide?
The IUPAC name of N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide (CID 59563108) is N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide.
What is the SMILES notation for N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide?
The canonical SMILES for N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide is CC(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3(C)O)c2n1.
What is the InChIKey of N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide?
The InChIKey is WWKCBEUWIZEXSZ-ZKMIUMHSSA-N. The full InChI is InChI=1S/C13H16ClN5O5/c1-5(21)16-12-17-9(14)7-10(18-12)19(4-15-7)11-13(2,23)8(22)6(3-20)24-11/h4,6,8,11,20,22-23H,3H2,1-2H3,(H,16,17,18,21)/t6-,8-,11-,13?/m1/s1.
What are the key properties of N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide?
N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide has a molecular weight of 357.75 g/mol, XLogP of -0.56, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]acetamide is sourced from PubChem (CID 59563108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).