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

C11H19N5O2 — CID 10444979

IUPAC9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
SMILESCC1(C)NC(C(N)=O)=C2N=CN(CCCO)C2N1
InChIInChI=1S/C11H19N5O2/c1-11(2)14-7(9(12)18)8-10(15-11)16(6-13-8)4-3-5-17/h6,10,14-15,17H,3-5H2,1-2H3,(H2,12,18)
InChIKeyNBNVCTHXBFZJSX-UHFFFAOYSA-N
MW253.31 g/mol
LogP-1.34
Rot. Bonds4

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

9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide (PubChem CID 10444979) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
PubChem CID10444979
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
SMILESCC1(C)NC(C(N)=O)=C2N=CN(CCCO)C2N1
InChIInChI=1S/C11H19N5O2/c1-11(2)14-7(9(12)18)8-10(15-11)16(6-13-8)4-3-5-17/h6,10,14-15,17H,3-5H2,1-2H3,(H2,12,18)
InChIKeyNBNVCTHXBFZJSX-UHFFFAOYSA-N
XLogP-1.34
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-(3-hydroxypropyl)-7,8-dihydro-1H-purin-6-one
CID 136334490
9-(3-hydroxypropyl)-7,8-dihydro-1H-purin-6-one
CID 136355147
2-amino-9-(4-hydroxybutyl)-8-methyl-7,8-dihydro-1H-purin-6-one
CID 136426073
2,8-diamino-9-(4-hydroxybutyl)-7,8-dihydro-1H-purin-6-one
CID 136426111
2-amino-5-[[1-hydroxy-3-(methylamino)propan-2-yl]amino]-4-methyl-1H-pyrimidin-6-one;propane
CID 143725444
sodium;2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dihydro-1H-purin-6-one;hydride
CID 173273498
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-(5-hydroxypentyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
CID 10265737
9-(2-methoxyethyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
CID 10400015
9-(2-hydroxyethyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide
CID 10444259
2-amino-9-[3-hydroxy-2-(hydroxymethyl)propyl]-7,8-dihydro-1H-purin-6-one
CID 136470336

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide?
The IUPAC name of 9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide (CID 10444979) is 9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide.
What is the SMILES notation for 9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide?
The canonical SMILES for 9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide is CC1(C)NC(C(N)=O)=C2N=CN(CCCO)C2N1.
What is the InChIKey of 9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide?
The InChIKey is NBNVCTHXBFZJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-11(2)14-7(9(12)18)8-10(15-11)16(6-13-8)4-3-5-17/h6,10,14-15,17H,3-5H2,1-2H3,(H2,12,18).
What are the key properties of 9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide?
9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide has a molecular weight of 253.31 g/mol, XLogP of -1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxypropyl)-2,2-dimethyl-3,4-dihydro-1H-purine-6-carboxamide is sourced from PubChem (CID 10444979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).