3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol

C17H17N5O3 — CID 11809933

IUPAC3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol
SMILESNc1nc(C#CC(O)c2ccccc2)nc2c1ncn2CC(O)CO
InChIInChI=1S/C17H17N5O3/c18-16-15-17(22(10-19-15)8-12(24)9-23)21-14(20-16)7-6-13(25)11-4-2-1-3-5-11/h1-5,10,12-13,23-25H,8-9H2,(H2,18,20,21)
InChIKeyZXIVWDPPLMQDON-UHFFFAOYSA-N
MW339.36 g/mol
LogP-0.15
Rot. Bonds4

About 3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol

3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol (PubChem CID 11809933) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol
PubChem CID11809933
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol
SMILESNc1nc(C#CC(O)c2ccccc2)nc2c1ncn2CC(O)CO
InChIInChI=1S/C17H17N5O3/c18-16-15-17(22(10-19-15)8-12(24)9-23)21-14(20-16)7-6-13(25)11-4-2-1-3-5-11/h1-5,10,12-13,23-25H,8-9H2,(H2,18,20,21)
InChIKeyZXIVWDPPLMQDON-UHFFFAOYSA-N
XLogP-0.15
TPSA130.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol?
The IUPAC name of 3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol (CID 11809933) is 3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol.
What is the SMILES notation for 3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol?
The canonical SMILES for 3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol is Nc1nc(C#CC(O)c2ccccc2)nc2c1ncn2CC(O)CO.
What is the InChIKey of 3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol?
The InChIKey is ZXIVWDPPLMQDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c18-16-15-17(22(10-19-15)8-12(24)9-23)21-14(20-16)7-6-13(25)11-4-2-1-3-5-11/h1-5,10,12-13,23-25H,8-9H2,(H2,18,20,21).
What are the key properties of 3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol?
3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol has a molecular weight of 339.36 g/mol, XLogP of -0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-(3-hydroxy-3-phenylprop-1-ynyl)purin-9-yl]propane-1,2-diol is sourced from PubChem (CID 11809933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).