8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

C12H17N5O3 — CID 91901110

IUPAC8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O
InChIInChI=1S/C12H17N5O3/c1-4-6-17-10(19)8-9(16(3)12(17)20)14-11(15(8)2)13-5-7-18/h4,18H,1,5-7H2,2-3H3,(H,13,14)
InChIKeyNOVWDEWPOYUKQY-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.98
Rot. Bonds5

About 8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione

8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione (PubChem CID 91901110) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
PubChem CID91901110
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
SMILESC=CCn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O
InChIInChI=1S/C12H17N5O3/c1-4-6-17-10(19)8-9(16(3)12(17)20)14-11(15(8)2)13-5-7-18/h4,18H,1,5-7H2,2-3H3,(H,13,14)
InChIKeyNOVWDEWPOYUKQY-UHFFFAOYSA-N
XLogP-0.98
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
CID 7214320
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
1,3-diethyl-8-(3-hydroxypropylamino)-7-methylpurine-2,6-dione
CID 82464460
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 7164723
7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
1-[(3,4-difluorophenyl)methyl]-8-(3-hydroxypropylamino)-3,7-dimethylpurine-2,6-dione
CID 129250720
8-(hydroxymethyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 4125212
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
butyl (E)-3-(3,7-dimethyl-2,6-dioxo-1-prop-2-enylpurin-8-yl)prop-2-enoate
CID 139262451
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3692949

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
The IUPAC name of 8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione (CID 91901110) is 8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione.
What is the SMILES notation for 8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
The canonical SMILES for 8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione is C=CCn1c(=O)c2c(nc(NCCO)n2C)n(C)c1=O.
What is the InChIKey of 8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
The InChIKey is NOVWDEWPOYUKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-4-6-17-10(19)8-9(16(3)12(17)20)14-11(15(8)2)13-5-7-18/h4,18H,1,5-7H2,2-3H3,(H,13,14).
What are the key properties of 8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione?
8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione has a molecular weight of 279.30 g/mol, XLogP of -0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyethylamino)-3,7-dimethyl-1-prop-2-enylpurine-2,6-dione is sourced from PubChem (CID 91901110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).