2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one

C28H25N5O2 — CID 135466839

IUPAC2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C28H25N5O2/c29-27-31-25-24(26(34)32-27)30-20-33(25)18-10-11-19-35-28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-17,20H,18-19H2,(H3,29,31,32,34)/b11-10-
InChIKeyLWABKMHMZCVZNO-KHPPLWFESA-N
MW463.54 g/mol
LogP4.27
Rot. Bonds8

About 2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one

2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one (PubChem CID 135466839) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one
PubChem CID135466839
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C28H25N5O2/c29-27-31-25-24(26(34)32-27)30-20-33(25)18-10-11-19-35-28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-17,20H,18-19H2,(H3,29,31,32,34)/b11-10-
InChIKeyLWABKMHMZCVZNO-KHPPLWFESA-N
XLogP4.27
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one (CID 135466839) is 2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one is Nc1nc2c(ncn2C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one?
The InChIKey is LWABKMHMZCVZNO-KHPPLWFESA-N. The full InChI is InChI=1S/C28H25N5O2/c29-27-31-25-24(26(34)32-27)30-20-33(25)18-10-11-19-35-28(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-17,20H,18-19H2,(H3,29,31,32,34)/b11-10-.
What are the key properties of 2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one?
2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one has a molecular weight of 463.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(Z)-4-trityloxybut-2-enyl]-1H-purin-6-one is sourced from PubChem (CID 135466839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).