2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine

C12H20N8O — CID 71654229

IUPAC2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine
SMILESCC(C)n1cnc2c(N=C(N)N)nc(NCCCO)nc21
InChIInChI=1S/C12H20N8O/c1-7(2)20-6-16-8-9(17-11(13)14)18-12(19-10(8)20)15-4-3-5-21/h6-7,21H,3-5H2,1-2H3,(H5,13,14,15,17,18,19)
InChIKeyUCVJJUUVYWUKLA-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.11
Rot. Bonds6

About 2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine

2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine (PubChem CID 71654229) has the molecular formula C12H20N8O and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine
PubChem CID71654229
Molecular FormulaC12H20N8O
Molecular Weight292.35 g/mol
Exact Mass292.18
IUPAC Name2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine
SMILESCC(C)n1cnc2c(N=C(N)N)nc(NCCCO)nc21
InChIInChI=1S/C12H20N8O/c1-7(2)20-6-16-8-9(17-11(13)14)18-12(19-10(8)20)15-4-3-5-21/h6-7,21H,3-5H2,1-2H3,(H5,13,14,15,17,18,19)
InChIKeyUCVJJUUVYWUKLA-UHFFFAOYSA-N
XLogP0.11
TPSA140.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Zeatin
CID 449093
Nb-001
CID 2815031
Cis-Zeatin
CID 688597
6-Amino-9H-purine-9-propanoic acid
CID 255450
2-(6-Aminopurin-9-yl)ethanol
CID 242652
9-(2-Hydroxypropyl)adenine, (R)-
CID 445211
(2S,3R)-Ehna
CID 149790
9-Ethyladenine
CID 7
Dihydrozeatin
CID 439631
(S)-9-(2,3-dihydroxypropyl)adenine
CID 73124
N-Cyclopentyl-9-methyl-9H-purin-6-amine
CID 4401
(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol
CID 149784

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine?
The IUPAC name of 2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine (CID 71654229) is 2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine.
What is the SMILES notation for 2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine?
The canonical SMILES for 2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine is CC(C)n1cnc2c(N=C(N)N)nc(NCCCO)nc21.
What is the InChIKey of 2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine?
The InChIKey is UCVJJUUVYWUKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N8O/c1-7(2)20-6-16-8-9(17-11(13)14)18-12(19-10(8)20)15-4-3-5-21/h6-7,21H,3-5H2,1-2H3,(H5,13,14,15,17,18,19).
What are the key properties of 2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine?
2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine has a molecular weight of 292.35 g/mol, XLogP of 0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]guanidine is sourced from PubChem (CID 71654229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).