8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione

C17H29N5O3 — CID 44892318

IUPAC8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
SMILESCCCCCCCCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H29N5O3/c1-3-4-5-6-7-8-9-11-22-13-14(19-16(22)18-10-12-23)21(2)17(25)20-15(13)24/h23H,3-12H2,1-2H3,(H,18,19)(H,20,24,25)
InChIKeyDNNDAWWWJCQFJC-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.58
Rot. Bonds11

About 8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione

8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione (PubChem CID 44892318) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
PubChem CID44892318
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
SMILESCCCCCCCCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H29N5O3/c1-3-4-5-6-7-8-9-11-22-13-14(19-16(22)18-10-12-23)21(2)17(25)20-15(13)24/h23H,3-12H2,1-2H3,(H,18,19)(H,20,24,25)
InChIKeyDNNDAWWWJCQFJC-UHFFFAOYSA-N
XLogP1.58
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(3-methoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 7025678
8-(3-ethoxypropylamino)-3-methyl-7-pentylpurine-2,6-dione
CID 3392963
3-methyl-7-nonyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3696919
8-(hexylamino)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3825464
7-butyl-8-[2-(dimethylamino)ethylamino]-3-methylpurine-2,6-dione
CID 663235
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
CID 4162072
7-[(4-chlorophenyl)methyl]-8-(hexylamino)-3-methylpurine-2,6-dione
CID 3389218
3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
CID 3107477
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione (CID 44892318) is 8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione is CCCCCCCCCn1c(NCCO)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione?
The InChIKey is DNNDAWWWJCQFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-3-4-5-6-7-8-9-11-22-13-14(19-16(22)18-10-12-23)21(2)17(25)20-15(13)24/h23H,3-12H2,1-2H3,(H,18,19)(H,20,24,25).
What are the key properties of 8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione?
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione has a molecular weight of 351.45 g/mol, XLogP of 1.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione is sourced from PubChem (CID 44892318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).