7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione

C12H18ClN5O3 — CID 7164723

IUPAC7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
SMILESC[C@H](Cl)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H18ClN5O3/c1-7(13)6-18-8-9(15-11(18)14-4-5-19)16(2)12(21)17(3)10(8)20/h7,19H,4-6H2,1-3H3,(H,14,15)/t7-/m0/s1
InChIKeyIESMDKXJUZPNOA-ZETCQYMHSA-N
MW315.76 g/mol
LogP-0.53
Rot. Bonds5

About 7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione

7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 7164723) has the molecular formula C12H18ClN5O3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID7164723
Molecular FormulaC12H18ClN5O3
Molecular Weight315.76 g/mol
Exact Mass315.11
IUPAC Name7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
SMILESC[C@H](Cl)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H18ClN5O3/c1-7(13)6-18-8-9(15-11(18)14-4-5-19)16(2)12(21)17(3)10(8)20/h7,19H,4-6H2,1-3H3,(H,14,15)/t7-/m0/s1
InChIKeyIESMDKXJUZPNOA-ZETCQYMHSA-N
XLogP-0.53
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-(propylamino)purine-2,6-dione
CID 42476761
1,3-dimethyl-7-(2-methylpropyl)-8-(propylamino)purine-2,6-dione
CID 16802673
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 30842633
8-(3-aminopropylamino)-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
CID 82463911
[2-hydroxy-3-[8-(2-hydroxyethylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-(2-phenylethyl)azanium chloride
CID 110175186
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 3144866
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
7-[(2,4-difluorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 166527765
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione (CID 7164723) is 7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione is C[C@H](Cl)Cn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is IESMDKXJUZPNOA-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18ClN5O3/c1-7(13)6-18-8-9(15-11(18)14-4-5-19)16(2)12(21)17(3)10(8)20/h7,19H,4-6H2,1-3H3,(H,14,15)/t7-/m0/s1.
What are the key properties of 7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 315.76 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7164723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).