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

C18H22ClN5O5 — CID 30842633

IUPAC7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2C[C@H](O)COc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C18H22ClN5O5/c1-22-15-14(16(27)23(2)18(22)28)24(17(21-15)20-7-8-25)9-11(26)10-29-13-6-4-3-5-12(13)19/h3-6,11,25-26H,7-10H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyKTPMFBUISAYHKV-NSHDSACASA-N
MW423.86 g/mol
LogP-0.07
Rot. Bonds8

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

7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 30842633) has the molecular formula C18H22ClN5O5 and a molecular weight of 423.86 g/mol. Its IUPAC name is 7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID30842633
Molecular FormulaC18H22ClN5O5
Molecular Weight423.86 g/mol
Exact Mass423.13
IUPAC Name7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCO)n2C[C@H](O)COc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C18H22ClN5O5/c1-22-15-14(16(27)23(2)18(22)28)24(17(21-15)20-7-8-25)9-11(26)10-29-13-6-4-3-5-12(13)19/h3-6,11,25-26H,7-10H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyKTPMFBUISAYHKV-NSHDSACASA-N
XLogP-0.07
TPSA123.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
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
7-(2,3-dihydroxypropyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 3066707
2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 41004024
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3147927
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 91901250
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 91901258
7-[(2S)-2-chloropropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 7164723
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
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 7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione (CID 30842633) is 7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCO)n2C[C@H](O)COc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is KTPMFBUISAYHKV-NSHDSACASA-N. The full InChI is InChI=1S/C18H22ClN5O5/c1-22-15-14(16(27)23(2)18(22)28)24(17(21-15)20-7-8-25)9-11(26)10-29-13-6-4-3-5-12(13)19/h3-6,11,25-26H,7-10H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of 7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 423.86 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 30842633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).