(2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol

C19H25N5O — CID 10593196

IUPAC(2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol
SMILESC[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C19H25N5O/c1-14(25)16(11-7-3-6-10-15-8-4-2-5-9-15)24-13-23-17-18(20)21-12-22-19(17)24/h2,4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1H3,(H2,20,21,22)/t14-,16+/m0/s1
InChIKeyJVHQYTUGDFGNES-GOEBONIOSA-N
MW339.44 g/mol
LogP3.13
Rot. Bonds8

About (2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol

(2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol (PubChem CID 10593196) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol
PubChem CID10593196
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name(2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol
SMILESC[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C19H25N5O/c1-14(25)16(11-7-3-6-10-15-8-4-2-5-9-15)24-13-23-17-18(20)21-12-22-19(17)24/h2,4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1H3,(H2,20,21,22)/t14-,16+/m0/s1
InChIKeyJVHQYTUGDFGNES-GOEBONIOSA-N
XLogP3.13
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol?
The IUPAC name of (2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol (CID 10593196) is (2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol.
What is the SMILES notation for (2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol?
The canonical SMILES for (2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol is C[C@H](O)[C@@H](CCCCCc1ccccc1)n1cnc2c(N)ncnc21.
What is the InChIKey of (2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol?
The InChIKey is JVHQYTUGDFGNES-GOEBONIOSA-N. The full InChI is InChI=1S/C19H25N5O/c1-14(25)16(11-7-3-6-10-15-8-4-2-5-9-15)24-13-23-17-18(20)21-12-22-19(17)24/h2,4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1H3,(H2,20,21,22)/t14-,16+/m0/s1.
What are the key properties of (2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol?
(2S,3R)-3-(6-aminopurin-9-yl)-8-phenyloctan-2-ol has a molecular weight of 339.44 g/mol, XLogP of 3.13, 8 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)-8-phenyloctan-2-ol is sourced from PubChem (CID 10593196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).