N-(6-chloropurin-9-yl)-N-ethylcarbamate

C8H7ClN5O2- — CID 57355574

IUPACN-(6-chloropurin-9-yl)-N-ethylcarbamate
SMILESCCN(C(=O)[O-])n1cnc2c(Cl)ncnc21
InChIInChI=1S/C8H8ClN5O2/c1-2-13(8(15)16)14-4-12-5-6(9)10-3-11-7(5)14/h3-4H,2H2,1H3,(H,15,16)/p-1
InChIKeyHXZRTVIHZFPRRH-UHFFFAOYSA-M
MW240.63 g/mol
LogP-0.22
Rot. Bonds2

About N-(6-chloropurin-9-yl)-N-ethylcarbamate

N-(6-chloropurin-9-yl)-N-ethylcarbamate (PubChem CID 57355574) has the molecular formula C8H7ClN5O2- and a molecular weight of 240.63 g/mol. Its IUPAC name is N-(6-chloropurin-9-yl)-N-ethylcarbamate.

Molecular Properties

Compound NameN-(6-chloropurin-9-yl)-N-ethylcarbamate
PubChem CID57355574
Molecular FormulaC8H7ClN5O2-
Molecular Weight240.63 g/mol
Exact Mass240.03
IUPAC NameN-(6-chloropurin-9-yl)-N-ethylcarbamate
SMILESCCN(C(=O)[O-])n1cnc2c(Cl)ncnc21
InChIInChI=1S/C8H8ClN5O2/c1-2-13(8(15)16)14-4-12-5-6(9)10-3-11-7(5)14/h3-4H,2H2,1H3,(H,15,16)/p-1
InChIKeyHXZRTVIHZFPRRH-UHFFFAOYSA-M
XLogP-0.22
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.63
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-chloropurin-9-yl)ethanone
CID 14642058
6-chloro-9-(6-chloropurin-9-yl)oxypurine
CID 174748519
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
4-[(6-chloropurin-9-yl)methyl]-N-hydroxybenzamide
CID 177371892
(2R,3R,4R)-1-(6-chloropurin-9-yl)-3,4,5-trihydroxy-2-methoxypentan-1-one
CID 54040668
6-chloro-9-(5,5-difluoropent-4-enyl)purine
CID 57168713
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
2-chloro-N-[4-[(6-chloropurin-9-yl)methyl]phenyl]propanamide
CID 177373817
ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate
CID 22857236
methyl (2S)-3-(6-chloropurin-9-yl)-2-(tritylamino)propanoate
CID 46702969
[(1S)-2-[(6-chloropurin-9-yl)methylidene]cyclopropyl]methyl acetate
CID 54568616

Frequently Asked Questions

What is the IUPAC name of N-(6-chloropurin-9-yl)-N-ethylcarbamate?
The IUPAC name of N-(6-chloropurin-9-yl)-N-ethylcarbamate (CID 57355574) is N-(6-chloropurin-9-yl)-N-ethylcarbamate.
What is the SMILES notation for N-(6-chloropurin-9-yl)-N-ethylcarbamate?
The canonical SMILES for N-(6-chloropurin-9-yl)-N-ethylcarbamate is CCN(C(=O)[O-])n1cnc2c(Cl)ncnc21.
What is the InChIKey of N-(6-chloropurin-9-yl)-N-ethylcarbamate?
The InChIKey is HXZRTVIHZFPRRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8ClN5O2/c1-2-13(8(15)16)14-4-12-5-6(9)10-3-11-7(5)14/h3-4H,2H2,1H3,(H,15,16)/p-1.
What are the key properties of N-(6-chloropurin-9-yl)-N-ethylcarbamate?
N-(6-chloropurin-9-yl)-N-ethylcarbamate has a molecular weight of 240.63 g/mol, XLogP of -0.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloropurin-9-yl)-N-ethylcarbamate is sourced from PubChem (CID 57355574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).