2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol

C32H35N5O2 — CID 69304661

IUPAC2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol
SMILESCCN(CC)c1ncnc2c1ncn2C(O)(CC)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35N5O2/c1-4-31(38,37-24-35-28-29(36(5-2)6-3)33-23-34-30(28)37)22-39-32(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,23-24,38H,4-6,22H2,1-3H3
InChIKeyDBBPXJTXMMKWCR-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.74
Rot. Bonds11

About 2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol

2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol (PubChem CID 69304661) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol.

Molecular Properties

Compound Name2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol
PubChem CID69304661
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol
SMILESCCN(CC)c1ncnc2c1ncn2C(O)(CC)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35N5O2/c1-4-31(38,37-24-35-28-29(36(5-2)6-3)33-23-34-30(28)37)22-39-32(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,23-24,38H,4-6,22H2,1-3H3
InChIKeyDBBPXJTXMMKWCR-UHFFFAOYSA-N
XLogP5.74
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol?
The IUPAC name of 2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol (CID 69304661) is 2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol.
What is the SMILES notation for 2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol?
The canonical SMILES for 2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol is CCN(CC)c1ncnc2c1ncn2C(O)(CC)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol?
The InChIKey is DBBPXJTXMMKWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-4-31(38,37-24-35-28-29(36(5-2)6-3)33-23-34-30(28)37)22-39-32(25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,23-24,38H,4-6,22H2,1-3H3.
What are the key properties of 2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol?
2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol has a molecular weight of 521.67 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(diethylamino)purin-9-yl]-1-trityloxybutan-2-ol is sourced from PubChem (CID 69304661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).