(2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol

C17H21N5O — CID 10567019

IUPAC(2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol
SMILESCc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1
InChIInChI=1S/C17H21N5O/c1-11-4-3-5-13(8-11)6-7-14(12(2)23)22-10-21-15-16(18)19-9-20-17(15)22/h3-5,8-10,12,14,23H,6-7H2,1-2H3,(H2,18,19,20)/t12-,14+/m0/s1
InChIKeyVVISVMDMFZVYMH-GXTWGEPZSA-N
MW311.39 g/mol
LogP2.27
Rot. Bonds5

About (2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol

(2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol (PubChem CID 10567019) 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)-5-(3-methylphenyl)pentan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol
PubChem CID10567019
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol
SMILESCc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1
InChIInChI=1S/C17H21N5O/c1-11-4-3-5-13(8-11)6-7-14(12(2)23)22-10-21-15-16(18)19-9-20-17(15)22/h3-5,8-10,12,14,23H,6-7H2,1-2H3,(H2,18,19,20)/t12-,14+/m0/s1
InChIKeyVVISVMDMFZVYMH-GXTWGEPZSA-N
XLogP2.27
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 ≤ 52.27
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)-5-(3-methylphenyl)pentan-2-ol?
The IUPAC name of (2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol (CID 10567019) is (2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol.
What is the SMILES notation for (2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol?
The canonical SMILES for (2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol is Cc1cccc(CC[C@H]([C@H](C)O)n2cnc3c(N)ncnc32)c1.
What is the InChIKey of (2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol?
The InChIKey is VVISVMDMFZVYMH-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H21N5O/c1-11-4-3-5-13(8-11)6-7-14(12(2)23)22-10-21-15-16(18)19-9-20-17(15)22/h3-5,8-10,12,14,23H,6-7H2,1-2H3,(H2,18,19,20)/t12-,14+/m0/s1.
What are the key properties of (2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol?
(2S,3R)-3-(6-aminopurin-9-yl)-5-(3-methylphenyl)pentan-2-ol has a molecular weight of 311.39 g/mol, XLogP of 2.27, 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)-5-(3-methylphenyl)pentan-2-ol is sourced from PubChem (CID 10567019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).