[3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

C22H33ClN6O4 — CID 110175180

IUPAC[3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)C[NH2+]C(C)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C22H32N6O4.ClH/c1-5-11-23-21-25-19-17(20(31)27(4)22(32)26(19)3)28(21)13-16(29)12-24-14(2)18(30)15-9-7-6-8-10-15;/h6-10,14,16,18,24,29-30H,5,11-13H2,1-4H3,(H,23,25);1H
InChIKeyFBGRUELXGZJYNA-UHFFFAOYSA-N
MW481.00 g/mol
LogP-3.69
Rot. Bonds10

About [3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride

[3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (PubChem CID 110175180) has the molecular formula C22H33ClN6O4 and a molecular weight of 481.00 g/mol. Its IUPAC name is [3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name[3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
PubChem CID110175180
Molecular FormulaC22H33ClN6O4
Molecular Weight481.00 g/mol
Exact Mass480.23
IUPAC Name[3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
SMILESCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)C[NH2+]C(C)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C22H32N6O4.ClH/c1-5-11-23-21-25-19-17(20(31)27(4)22(32)26(19)3)28(21)13-16(29)12-24-14(2)18(30)15-9-7-6-8-10-15;/h6-10,14,16,18,24,29-30H,5,11-13H2,1-4H3,(H,23,25);1H
InChIKeyFBGRUELXGZJYNA-UHFFFAOYSA-N
XLogP-3.69
TPSA130.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 5-3.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
CID 42476761
[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride
CID 110175186
[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride
CID 110175561
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
CID 16802673
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 30842714
7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
8-(butylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40503441
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
8-hydrazinyl-7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethylpurine-2,6-dione
CID 1402237
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720

Frequently Asked Questions

What is the IUPAC name of [3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of [3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride (CID 110175180) is [3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for [3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for [3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)C[NH2+]C(C)C(O)c1ccccc1.[Cl-].
What is the InChIKey of [3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
The InChIKey is FBGRUELXGZJYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O4.ClH/c1-5-11-23-21-25-19-17(20(31)27(4)22(32)26(19)3)28(21)13-16(29)12-24-14(2)18(30)15-9-7-6-8-10-15;/h6-10,14,16,18,24,29-30H,5,11-13H2,1-4H3,(H,23,25);1H.
What are the key properties of [3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride?
[3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride has a molecular weight of 481.00 g/mol, XLogP of -3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,3-dimethyl-2,6-dioxo-8-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110175180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).