1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione

C18H30N4O4 — CID 22941883

IUPAC1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione
SMILESC[C@@H](CCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCC(O)C(C)(C)O
InChIInChI=1S/C18H30N4O4/c1-12(8-9-13(23)18(2,3)26)7-6-10-22-16(24)14-15(19-11-20(14)4)21(5)17(22)25/h11-13,23,26H,6-10H2,1-5H3/t12-,13?/m0/s1
InChIKeyLFBNUOZEQDEJHX-UEWDXFNNSA-N
MW366.46 g/mol
LogP0.76
Rot. Bonds8

About 1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione

1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 22941883) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione
PubChem CID22941883
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Name1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione
SMILESC[C@@H](CCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCC(O)C(C)(C)O
InChIInChI=1S/C18H30N4O4/c1-12(8-9-13(23)18(2,3)26)7-6-10-22-16(24)14-15(19-11-20(14)4)21(5)17(22)25/h11-13,23,26H,6-10H2,1-5H3/t12-,13?/m0/s1
InChIKeyLFBNUOZEQDEJHX-UEWDXFNNSA-N
XLogP0.76
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione (CID 22941883) is 1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione is C[C@@H](CCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCC(O)C(C)(C)O.
What is the InChIKey of 1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is LFBNUOZEQDEJHX-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-12(8-9-13(23)18(2,3)26)7-6-10-22-16(24)14-15(19-11-20(14)4)21(5)17(22)25/h11-13,23,26H,6-10H2,1-5H3/t12-,13?/m0/s1.
What are the key properties of 1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione?
1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 366.46 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-7,8-dihydroxy-4,8-dimethylnonyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 22941883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).