(2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol

C18H23N5O — CID 10404061

IUPAC(2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol
SMILESC[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C18H23N5O/c1-13(24)15(10-6-5-9-14-7-3-2-4-8-14)23-12-22-16-17(19)20-11-21-18(16)23/h2-4,7-8,11-13,15,24H,5-6,9-10H2,1H3,(H2,19,20,21)/t13-,15+/m0/s1
InChIKeyHWARBJPXURXCIU-DZGCQCFKSA-N
MW325.42 g/mol
LogP2.74
Rot. Bonds7

About (2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol

(2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol (PubChem CID 10404061) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol.

Molecular Properties

Compound Name(2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol
PubChem CID10404061
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol
SMILESC[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21
InChIInChI=1S/C18H23N5O/c1-13(24)15(10-6-5-9-14-7-3-2-4-8-14)23-12-22-16-17(19)20-11-21-18(16)23/h2-4,7-8,11-13,15,24H,5-6,9-10H2,1H3,(H2,19,20,21)/t13-,15+/m0/s1
InChIKeyHWARBJPXURXCIU-DZGCQCFKSA-N
XLogP2.74
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.74
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)-7-phenylheptan-2-ol?
The IUPAC name of (2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol (CID 10404061) is (2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol.
What is the SMILES notation for (2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol?
The canonical SMILES for (2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol is C[C@H](O)[C@@H](CCCCc1ccccc1)n1cnc2c(N)ncnc21.
What is the InChIKey of (2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol?
The InChIKey is HWARBJPXURXCIU-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13(24)15(10-6-5-9-14-7-3-2-4-8-14)23-12-22-16-17(19)20-11-21-18(16)23/h2-4,7-8,11-13,15,24H,5-6,9-10H2,1H3,(H2,19,20,21)/t13-,15+/m0/s1.
What are the key properties of (2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol?
(2S,3R)-3-(6-aminopurin-9-yl)-7-phenylheptan-2-ol has a molecular weight of 325.42 g/mol, XLogP of 2.74, 7 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)-7-phenylheptan-2-ol is sourced from PubChem (CID 10404061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).