7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione

C23H30N6O4 — CID 76971846

IUPAC7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc2c(OC[C@@H](O)CN[C@H](C)CCn3cnc4c3c(=O)n(C)c(=O)n4C)cccc2[nH]1
InChIInChI=1S/C23H30N6O4/c1-14(8-9-29-13-25-21-20(29)22(31)28(4)23(32)27(21)3)24-11-16(30)12-33-19-7-5-6-18-17(19)10-15(2)26-18/h5-7,10,13-14,16,24,26,30H,8-9,11-12H2,1-4H3/t14-,16+/m1/s1
InChIKeyHITMZSXZYGLDCV-ZBFHGGJFSA-N
MW454.53 g/mol
LogP1.03
Rot. Bonds9

About 7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione

7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 76971846) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
PubChem CID76971846
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc2c(OC[C@@H](O)CN[C@H](C)CCn3cnc4c3c(=O)n(C)c(=O)n4C)cccc2[nH]1
InChIInChI=1S/C23H30N6O4/c1-14(8-9-29-13-25-21-20(29)22(31)28(4)23(32)27(21)3)24-11-16(30)12-33-19-7-5-6-18-17(19)10-15(2)26-18/h5-7,10,13-14,16,24,26,30H,8-9,11-12H2,1-4H3/t14-,16+/m1/s1
InChIKeyHITMZSXZYGLDCV-ZBFHGGJFSA-N
XLogP1.03
TPSA119.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

7-[3-[[2-hydroxy-2-(4-hydroxy-3,5-dimethylphenyl)ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 3046580
7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54508381
[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate
CID 54441453
1-(3-methoxypropylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 3763936
1,3-dimethyl-7-[3-[2-(4-methylphenyl)ethylamino]butyl]purine-2,6-dione
CID 110175760
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
tert-butyl-[(2R)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]azanium
CID 7085884
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
(2S)-1-(furan-2-ylmethylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
CID 1490629
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1-(butan-2-ylamino)-3-(1H-indol-4-yloxy)propan-2-ol
CID 12790151
1-[[2-(methoxymethyl)-1H-indol-4-yl]oxy]-3-(propan-2-ylamino)propan-2-ol
CID 154122806

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione (CID 76971846) is 7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione is Cc1cc2c(OC[C@@H](O)CN[C@H](C)CCn3cnc4c3c(=O)n(C)c(=O)n4C)cccc2[nH]1.
What is the InChIKey of 7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HITMZSXZYGLDCV-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-14(8-9-29-13-25-21-20(29)22(31)28(4)23(32)27(21)3)24-11-16(30)12-33-19-7-5-6-18-17(19)10-15(2)26-18/h5-7,10,13-14,16,24,26,30H,8-9,11-12H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of 7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione?
7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 454.53 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 76971846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).