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

C20H23ClN6O4 — CID 129249313

IUPAC8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)C(CO)CO)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C20H23ClN6O4/c1-25-16-18(24-17(25)15(22)10(8-28)9-29)26(2)20(31)27(19(16)30)7-11-6-12-13(21)4-3-5-14(12)23-11/h3-6,10,15,23,28-29H,7-9,22H2,1-2H3
InChIKeyFYIFXNJFSCKAQJ-UHFFFAOYSA-N
MW446.90 g/mol
LogP0.22
Rot. Bonds6

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

8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249313) has the molecular formula C20H23ClN6O4 and a molecular weight of 446.90 g/mol. Its IUPAC name is 8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249313
Molecular FormulaC20H23ClN6O4
Molecular Weight446.90 g/mol
Exact Mass446.15
IUPAC Name8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)C(CO)CO)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C20H23ClN6O4/c1-25-16-18(24-17(25)15(22)10(8-28)9-29)26(2)20(31)27(19(16)30)7-11-6-12-13(21)4-3-5-14(12)23-11/h3-6,10,15,23,28-29H,7-9,22H2,1-2H3
InChIKeyFYIFXNJFSCKAQJ-UHFFFAOYSA-N
XLogP0.22
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249313) is 8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(C(N)C(CO)CO)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is FYIFXNJFSCKAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O4/c1-25-16-18(24-17(25)15(22)10(8-28)9-29)26(2)20(31)27(19(16)30)7-11-6-12-13(21)4-3-5-14(12)23-11/h3-6,10,15,23,28-29H,7-9,22H2,1-2H3.
What are the key properties of 8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 446.90 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-amino-3-hydroxy-2-(hydroxymethyl)propyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).