2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine

C13H22N8O — CID 71654388

IUPAC2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine
SMILESCC[C@@H](CO)Nc1nc(N=C(N)N)c2ncn(C(C)C)c2n1
InChIInChI=1S/C13H22N8O/c1-4-8(5-22)17-13-19-10(18-12(14)15)9-11(20-13)21(6-16-9)7(2)3/h6-8,22H,4-5H2,1-3H3,(H5,14,15,17,18,19,20)/t8-/m0/s1
InChIKeyLSLSNRQKKSMLCT-QMMMGPOBSA-N
MW306.37 g/mol
LogP0.49
Rot. Bonds6

About 2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine

2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine (PubChem CID 71654388) has the molecular formula C13H22N8O and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine.

Molecular Properties

Compound Name2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine
PubChem CID71654388
Molecular FormulaC13H22N8O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC Name2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine
SMILESCC[C@@H](CO)Nc1nc(N=C(N)N)c2ncn(C(C)C)c2n1
InChIInChI=1S/C13H22N8O/c1-4-8(5-22)17-13-19-10(18-12(14)15)9-11(20-13)21(6-16-9)7(2)3/h6-8,22H,4-5H2,1-3H3,(H5,14,15,17,18,19,20)/t8-/m0/s1
InChIKeyLSLSNRQKKSMLCT-QMMMGPOBSA-N
XLogP0.49
TPSA140.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 2815031
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(S)-9-(2,3-dihydroxypropyl)adenine
CID 73124
(2R,3S)-3-(6-amino-9H-purin-9-yl)nonan-2-ol
CID 149784
Adenine,N6-3-methoxypropyl
CID 2155044
2-(1H-Purin-6-ylamino)ethanol
CID 20684
8-Ethoxy-9-ethyladenine
CID 11805896
(+-)-Dihydrozeatin
CID 32021
Ehna
CID 3206

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine?
The IUPAC name of 2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine (CID 71654388) is 2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine.
What is the SMILES notation for 2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine?
The canonical SMILES for 2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine is CC[C@@H](CO)Nc1nc(N=C(N)N)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine?
The InChIKey is LSLSNRQKKSMLCT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H22N8O/c1-4-8(5-22)17-13-19-10(18-12(14)15)9-11(20-13)21(6-16-9)7(2)3/h6-8,22H,4-5H2,1-3H3,(H5,14,15,17,18,19,20)/t8-/m0/s1.
What are the key properties of 2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine?
2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine has a molecular weight of 306.37 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]guanidine is sourced from PubChem (CID 71654388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).