6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one

C14H17N5O2 — CID 147379924

IUPAC6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one
SMILESCCOc1nc(N)c2[nH]c(=O)n(CC3=CCCC=C3)c2n1
InChIInChI=1S/C14H17N5O2/c1-2-21-13-17-11(15)10-12(18-13)19(14(20)16-10)8-9-6-4-3-5-7-9/h4,6-7H,2-3,5,8H2,1H3,(H,16,20)(H2,15,17,18)
InChIKeyDKTRJTOIBWENAJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.38
Rot. Bonds4

About 6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one

6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one (PubChem CID 147379924) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one
PubChem CID147379924
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one
SMILESCCOc1nc(N)c2[nH]c(=O)n(CC3=CCCC=C3)c2n1
InChIInChI=1S/C14H17N5O2/c1-2-21-13-17-11(15)10-12(18-13)19(14(20)16-10)8-9-6-4-3-5-7-9/h4,6-7H,2-3,5,8H2,1H3,(H,16,20)(H2,15,17,18)
InChIKeyDKTRJTOIBWENAJ-UHFFFAOYSA-N
XLogP1.38
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-9-[[4-(diethylaminomethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 25071771
6-amino-9-[[4-(chloromethyl)phenyl]methyl]-2-ethoxy-7H-purin-8-one;hydrochloride
CID 66921112
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
6-amino-2-(2-ethoxyethoxy)-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one
CID 142784096
6-amino-9-[[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenyl]methyl]-2-ethoxy-7H-purin-8-one
CID 170741780
6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one
CID 143113079
6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
CID 156596133
6-amino-2-butoxy-9-[[2-methoxy-4-(piperazin-1-ylmethyl)cyclohexa-1,5-dien-1-yl]methyl]-7H-purin-8-one
CID 170741683
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
2-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)oxy]acetic acid
CID 59382538
6-amino-9-benzyl-2-(2-methylsulfanylethoxy)-7H-purin-8-one
CID 18332805

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one (CID 147379924) is 6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one is CCOc1nc(N)c2[nH]c(=O)n(CC3=CCCC=C3)c2n1.
What is the InChIKey of 6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one?
The InChIKey is DKTRJTOIBWENAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-2-21-13-17-11(15)10-12(18-13)19(14(20)16-10)8-9-6-4-3-5-7-9/h4,6-7H,2-3,5,8H2,1H3,(H,16,20)(H2,15,17,18).
What are the key properties of 6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one?
6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one has a molecular weight of 287.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(cyclohexa-1,5-dien-1-ylmethyl)-2-ethoxy-7H-purin-8-one is sourced from PubChem (CID 147379924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).