8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C14H23N5O3 — CID 78203645

IUPAC8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCCC1)N2CCO
InChIInChI=1S/C14H23N5O3/c1-17-11-10(12(21)16-14(17)22)19(8-9-20)13(15-11)18-6-4-2-3-5-7-18/h10-11,20H,2-9H2,1H3,(H,16,21,22)
InChIKeyYGMDNZGDRCBXRV-UHFFFAOYSA-N
MW309.37 g/mol
LogP-0.60
Rot. Bonds2

About 8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78203645) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78203645
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCCC1)N2CCO
InChIInChI=1S/C14H23N5O3/c1-17-11-10(12(21)16-14(17)22)19(8-9-20)13(15-11)18-6-4-2-3-5-7-18/h10-11,20H,2-9H2,1H3,(H,16,21,22)
InChIKeyYGMDNZGDRCBXRV-UHFFFAOYSA-N
XLogP-0.60
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
7-(2-Hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 73257360
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
7-(2-Hydroxyethyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327266
7-(2-Hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327267
7-Ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327293
8-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 73327295
7-(2-Hydroxyethyl)-3-methyl-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327765
8-(Butan-2-ylamino)-7-(2-hydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327836
2-[8-(azepan-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetamide
CID 73327957
N-(2-hydroxyethyl)-2-(3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
CID 74609760
7-(2-Hydroxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688363

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78203645) is 8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCCCCC1)N2CCO.
What is the InChIKey of 8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is YGMDNZGDRCBXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-17-11-10(12(21)16-14(17)22)19(8-9-20)13(15-11)18-6-4-2-3-5-7-18/h10-11,20H,2-9H2,1H3,(H,16,21,22).
What are the key properties of 8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 309.37 g/mol, XLogP of -0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78203645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).