(2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol

C17H21N5O — CID 10710167

IUPAC(2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol
SMILESCCc1cccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1
InChIInChI=1S/C17H21N5O/c1-3-12-5-4-6-13(7-12)8-14(11(2)23)22-10-21-15-16(18)19-9-20-17(15)22/h4-7,9-11,14,23H,3,8H2,1-2H3,(H2,18,19,20)/t11-,14+/m0/s1
InChIKeyOHCHJABKLRHRDP-SMDDNHRTSA-N
MW311.39 g/mol
LogP2.14
Rot. Bonds5

About (2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol

(2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol (PubChem CID 10710167) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol
PubChem CID10710167
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol
SMILESCCc1cccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1
InChIInChI=1S/C17H21N5O/c1-3-12-5-4-6-13(7-12)8-14(11(2)23)22-10-21-15-16(18)19-9-20-17(15)22/h4-7,9-11,14,23H,3,8H2,1-2H3,(H2,18,19,20)/t11-,14+/m0/s1
InChIKeyOHCHJABKLRHRDP-SMDDNHRTSA-N
XLogP2.14
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol?
The IUPAC name of (2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol (CID 10710167) is (2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol.
What is the SMILES notation for (2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol?
The canonical SMILES for (2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol is CCc1cccc(C[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1.
What is the InChIKey of (2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol?
The InChIKey is OHCHJABKLRHRDP-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H21N5O/c1-3-12-5-4-6-13(7-12)8-14(11(2)23)22-10-21-15-16(18)19-9-20-17(15)22/h4-7,9-11,14,23H,3,8H2,1-2H3,(H2,18,19,20)/t11-,14+/m0/s1.
What are the key properties of (2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol?
(2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol has a molecular weight of 311.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(6-aminopurin-9-yl)-4-(3-ethylphenyl)butan-2-ol is sourced from PubChem (CID 10710167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).