2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid

C13H18ClN5O4 — CID 68516999

IUPAC2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
SMILESCCCCCn1c(=O)n(CCNC(=O)O)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C13H18ClN5O4/c1-2-3-4-6-18-9-8(16-11(14)17-9)10(20)19(13(18)23)7-5-15-12(21)22/h15H,2-7H2,1H3,(H,16,17)(H,21,22)
InChIKeyBUQKVPQSLUMLHA-UHFFFAOYSA-N
MW343.77 g/mol
LogP1.00
Rot. Bonds7

About 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid

2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid (PubChem CID 68516999) has the molecular formula C13H18ClN5O4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid.

Molecular Properties

Compound Name2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
PubChem CID68516999
Molecular FormulaC13H18ClN5O4
Molecular Weight343.77 g/mol
Exact Mass343.10
IUPAC Name2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
SMILESCCCCCn1c(=O)n(CCNC(=O)O)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C13H18ClN5O4/c1-2-3-4-6-18-9-8(16-11(14)17-9)10(20)19(13(18)23)7-5-15-12(21)22/h15H,2-7H2,1H3,(H,16,17)(H,21,22)
InChIKeyBUQKVPQSLUMLHA-UHFFFAOYSA-N
XLogP1.00
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]-4-phenylbenzamide
CID 59405193
3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
CID 143405412
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
CID 59405128
3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione
CID 68516895
3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl N-[(4-methylphenyl)methyl]carbamate
CID 59405278
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389
benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
CID 59405405
8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405120
2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide
CID 89048476
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 59405108
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59395887

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid?
The IUPAC name of 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid (CID 68516999) is 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid.
What is the SMILES notation for 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid?
The canonical SMILES for 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid is CCCCCn1c(=O)n(CCNC(=O)O)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid?
The InChIKey is BUQKVPQSLUMLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O4/c1-2-3-4-6-18-9-8(16-11(14)17-9)10(20)19(13(18)23)7-5-15-12(21)22/h15H,2-7H2,1H3,(H,16,17)(H,21,22).
What are the key properties of 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid?
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid has a molecular weight of 343.77 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid is sourced from PubChem (CID 68516999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).