8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C18H19ClN6O3 — CID 129249437

IUPAC8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)CO)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C18H19ClN6O3/c1-23-14-16(22-15(23)12(20)8-26)24(2)18(28)25(17(14)27)7-9-6-10-11(19)4-3-5-13(10)21-9/h3-6,12,21,26H,7-8,20H2,1-2H3
InChIKeyBZMNIYLDXNEIBU-UHFFFAOYSA-N
MW402.84 g/mol
LogP0.61
Rot. Bonds4

About 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249437) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249437
Molecular FormulaC18H19ClN6O3
Molecular Weight402.84 g/mol
Exact Mass402.12
IUPAC Name8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)CO)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C18H19ClN6O3/c1-23-14-16(22-15(23)12(20)8-26)24(2)18(28)25(17(14)27)7-9-6-10-11(19)4-3-5-13(10)21-9/h3-6,12,21,26H,7-8,20H2,1-2H3
InChIKeyBZMNIYLDXNEIBU-UHFFFAOYSA-N
XLogP0.61
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249437) is 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(C(N)CO)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is BZMNIYLDXNEIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c1-23-14-16(22-15(23)12(20)8-26)24(2)18(28)25(17(14)27)7-9-6-10-11(19)4-3-5-13(10)21-9/h3-6,12,21,26H,7-8,20H2,1-2H3.
What are the key properties of 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 402.84 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-amino-2-hydroxyethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).