2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one

C21H25BrClN5O4 — CID 87667261

IUPAC2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one
SMILESCOc1cc(Cn2c(=O)n(CCC=C(C)C)c3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C21H25BrClN5O4/c1-11(2)7-6-8-27-15-18(23)25-20(24)26-19(15)28(21(27)29)10-12-9-13(30-3)16(31-4)17(32-5)14(12)22/h7,9H,6,8,10H2,1-5H3,(H2,24,25,26)
InChIKeyRTWRXYVXBHHGRB-UHFFFAOYSA-N
MW526.82 g/mol
LogP4.02
Rot. Bonds8

About 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one

2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one (PubChem CID 87667261) has the molecular formula C21H25BrClN5O4 and a molecular weight of 526.82 g/mol. Its IUPAC name is 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one.

Molecular Properties

Compound Name2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one
PubChem CID87667261
Molecular FormulaC21H25BrClN5O4
Molecular Weight526.82 g/mol
Exact Mass525.08
IUPAC Name2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one
SMILESCOc1cc(Cn2c(=O)n(CCC=C(C)C)c3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C21H25BrClN5O4/c1-11(2)7-6-8-27-15-18(23)25-20(24)26-19(15)28(21(27)29)10-12-9-13(30-3)16(31-4)17(32-5)14(12)22/h7,9H,6,8,10H2,1-5H3,(H2,24,25,26)
InChIKeyRTWRXYVXBHHGRB-UHFFFAOYSA-N
XLogP4.02
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one?
The IUPAC name of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one (CID 87667261) is 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one.
What is the SMILES notation for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one?
The canonical SMILES for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one is COc1cc(Cn2c(=O)n(CCC=C(C)C)c3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC.
What is the InChIKey of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one?
The InChIKey is RTWRXYVXBHHGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN5O4/c1-11(2)7-6-8-27-15-18(23)25-20(24)26-19(15)28(21(27)29)10-12-9-13(30-3)16(31-4)17(32-5)14(12)22/h7,9H,6,8,10H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one?
2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one has a molecular weight of 526.82 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7-(4-methylpent-3-enyl)purin-8-one is sourced from PubChem (CID 87667261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).