(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C18H23N7O2 — CID 89135575

IUPAC(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(N=O)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H23N7O2/c1-4-12(9-26)21-18-22-16(20-13-6-5-7-14(8-13)24-27)15-17(23-18)25(10-19-15)11(2)3/h5-8,10-12,26H,4,9H2,1-3H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeyAKAAZSSJIYEBJR-GFCCVEGCSA-N
MW369.43 g/mol
LogP3.73
Rot. Bonds8

About (2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 89135575) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is (2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID89135575
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(N=O)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H23N7O2/c1-4-12(9-26)21-18-22-16(20-13-6-5-7-14(8-13)24-27)15-17(23-18)25(10-19-15)11(2)3/h5-8,10-12,26H,4,9H2,1-3H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKeyAKAAZSSJIYEBJR-GFCCVEGCSA-N
XLogP3.73
TPSA117.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 89135575) is (2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(Nc2cccc(N=O)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is AKAAZSSJIYEBJR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-4-12(9-26)21-18-22-16(20-13-6-5-7-14(8-13)24-27)15-17(23-18)25(10-19-15)11(2)3/h5-8,10-12,26H,4,9H2,1-3H3,(H2,20,21,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 369.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 89135575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).