2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol

C20H28N6O3 — CID 71579156

IUPAC2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol
SMILESCC[C@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O3/c1-5-14(10-27)23-20-24-18(16-19(25-20)26(11-22-16)12(2)3)21-9-13-7-6-8-15(29-4)17(13)28/h6-8,11-12,14,27-28H,5,9-10H2,1-4H3,(H2,21,23,24,25)/t14-/m1/s1
InChIKeyRZRAYJQSPLLFCR-CQSZACIVSA-N
MW400.48 g/mol
LogP2.92
Rot. Bonds9

About 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol

2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol (PubChem CID 71579156) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol
PubChem CID71579156
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol
SMILESCC[C@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O3/c1-5-14(10-27)23-20-24-18(16-19(25-20)26(11-22-16)12(2)3)21-9-13-7-6-8-15(29-4)17(13)28/h6-8,11-12,14,27-28H,5,9-10H2,1-4H3,(H2,21,23,24,25)/t14-/m1/s1
InChIKeyRZRAYJQSPLLFCR-CQSZACIVSA-N
XLogP2.92
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol (CID 71579156) is 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol is CC[C@H](CO)Nc1nc(NCc2cccc(OC)c2O)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol?
The InChIKey is RZRAYJQSPLLFCR-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-5-14(10-27)23-20-24-18(16-19(25-20)26(11-22-16)12(2)3)21-9-13-7-6-8-15(29-4)17(13)28/h6-8,11-12,14,27-28H,5,9-10H2,1-4H3,(H2,21,23,24,25)/t14-/m1/s1.
What are the key properties of 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol?
2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol has a molecular weight of 400.48 g/mol, XLogP of 2.92, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 71579156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).