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

C22H31ClN6O3 — CID 110175561

IUPAC[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride
SMILESC=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)C[NH2+]C(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H30N6O3.ClH/c1-5-11-23-21-25-19-18(20(30)27(4)22(31)26(19)3)28(21)14-17(29)13-24-15(2)12-16-9-7-6-8-10-16;/h5-10,15,17,24,29H,1,11-14H2,2-4H3,(H,23,25);1H
InChIKeyDHTQYHHLOJYIOR-UHFFFAOYSA-N
MW462.98 g/mol
LogP-3.41
Rot. Bonds10

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

[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride (PubChem CID 110175561) has the molecular formula C22H31ClN6O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is [3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride.

Molecular Properties

Compound Name[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride
PubChem CID110175561
Molecular FormulaC22H31ClN6O3
Molecular Weight462.98 g/mol
Exact Mass462.21
IUPAC Name[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride
SMILESC=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)C[NH2+]C(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C22H30N6O3.ClH/c1-5-11-23-21-25-19-18(20(30)27(4)22(31)26(19)3)28(21)14-17(29)13-24-15(2)12-16-9-7-6-8-10-16;/h5-10,15,17,24,29H,1,11-14H2,2-4H3,(H,23,25);1H
InChIKeyDHTQYHHLOJYIOR-UHFFFAOYSA-N
XLogP-3.41
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 5-3.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[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-(propylamino)purin-7-yl]-2-hydroxypropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175180
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3149621
8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 99806357
7-[(2R)-2-hydroxy-2-phenylethyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 30842714
benzyl-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]-2-hydroxypropyl]azanium chloride
CID 110175548
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride
CID 110175153
7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3159067
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[3-(dibenzylamino)-2-hydroxypropyl]-8-(furan-2-ylmethylamino)-1,3-dimethylpurine-2,6-dione
CID 2825478

Frequently Asked Questions

What is the IUPAC name of [3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride?
The IUPAC name of [3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride (CID 110175561) is [3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride.
What is the SMILES notation for [3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride?
The canonical SMILES for [3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride is C=CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)C[NH2+]C(C)Cc1ccccc1.[Cl-].
What is the InChIKey of [3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride?
The InChIKey is DHTQYHHLOJYIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3.ClH/c1-5-11-23-21-25-19-18(20(30)27(4)22(31)26(19)3)28(21)14-17(29)13-24-15(2)12-16-9-7-6-8-10-16;/h5-10,15,17,24,29H,1,11-14H2,2-4H3,(H,23,25);1H.
What are the key properties of [3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride?
[3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride has a molecular weight of 462.98 g/mol, XLogP of -3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,3-dimethyl-2,6-dioxo-8-(prop-2-enylamino)purin-7-yl]-2-hydroxypropyl]-(1-phenylpropan-2-yl)azanium chloride is sourced from PubChem (CID 110175561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).