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

C20H21ClN6O3 — CID 129249400

IUPAC8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)C2COC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C20H21ClN6O3/c1-25-16-18(24-17(25)15(22)10-8-30-9-10)26(2)20(29)27(19(16)28)7-11-6-12-13(21)4-3-5-14(12)23-11/h3-6,10,15,23H,7-9,22H2,1-2H3
InChIKeyQWFUNNDHYPDFSF-UHFFFAOYSA-N
MW428.88 g/mol
LogP1.26
Rot. Bonds4

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

8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129249400) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is 8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129249400
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Name8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(C(N)C2COC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C20H21ClN6O3/c1-25-16-18(24-17(25)15(22)10-8-30-9-10)26(2)20(29)27(19(16)28)7-11-6-12-13(21)4-3-5-14(12)23-11/h3-6,10,15,23H,7-9,22H2,1-2H3
InChIKeyQWFUNNDHYPDFSF-UHFFFAOYSA-N
XLogP1.26
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129249400) is 8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(C(N)C2COC2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is QWFUNNDHYPDFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3/c1-25-16-18(24-17(25)15(22)10-8-30-9-10)26(2)20(29)27(19(16)28)7-11-6-12-13(21)4-3-5-14(12)23-11/h3-6,10,15,23H,7-9,22H2,1-2H3.
What are the key properties of 8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 428.88 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[amino(oxetan-3-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129249400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).