9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide

C13H23N5O2 — CID 10265737

IUPAC9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
SMILESCC1(C)NC(C(N)=O)=C2N=CN(CCCCCO)C2N1
InChIInChI=1S/C13H23N5O2/c1-13(2)16-9(11(14)20)10-12(17-13)18(8-15-10)6-4-3-5-7-19/h8,12,16-17,19H,3-7H2,1-2H3,(H2,14,20)
InChIKeyPBOHRKKWDKGUKG-UHFFFAOYSA-N
MW281.36 g/mol
LogP-0.56
Rot. Bonds6

About 9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide

9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide (PubChem CID 10265737) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
PubChem CID10265737
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
SMILESCC1(C)NC(C(N)=O)=C2N=CN(CCCCCO)C2N1
InChIInChI=1S/C13H23N5O2/c1-13(2)16-9(11(14)20)10-12(17-13)18(8-15-10)6-4-3-5-7-19/h8,12,16-17,19H,3-7H2,1-2H3,(H2,14,20)
InChIKeyPBOHRKKWDKGUKG-UHFFFAOYSA-N
XLogP-0.56
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-(4,5-dihydroxypentyl)-7,8-dihydro-1H-purin-6-one
CID 136423346
2-amino-9-(4-hydroxybutyl)-8-methyl-7,8-dihydro-1H-purin-6-one
CID 136426073
2,2-diethyl-9-(2-hydroxyethyl)-3,4-dihydro-1H-purine-6-carboxamide
CID 10015820
2,2-diethyl-9-(3-hydroxypropyl)-3,4-dihydro-1H-purine-6-carboxamide
CID 10039374
9-(2-hydroxyethyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
CID 10444259
9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
CID 10444979
5-amino-4-(5-hydroxypentylamino)-1H-pyrimidin-6-one
CID 136759212
5-amino-4-[5-hydroxypentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136766319

Frequently Asked Questions

What is the IUPAC name of 9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide?
The IUPAC name of 9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide (CID 10265737) is 9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide.
What is the SMILES notation for 9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide?
The canonical SMILES for 9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide is CC1(C)NC(C(N)=O)=C2N=CN(CCCCCO)C2N1.
What is the InChIKey of 9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide?
The InChIKey is PBOHRKKWDKGUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-13(2)16-9(11(14)20)10-12(17-13)18(8-15-10)6-4-3-5-7-19/h8,12,16-17,19H,3-7H2,1-2H3,(H2,14,20).
What are the key properties of 9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide?
9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide has a molecular weight of 281.36 g/mol, XLogP of -0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide is sourced from PubChem (CID 10265737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).