7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione

C13H18ClN5O3 — CID 42476703

IUPAC7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
SMILESC/C(Cl)=C/Cn1c(NC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H18ClN5O3/c1-7(14)4-5-19-9-10(16-12(19)15-6-8(2)20)18(3)13(22)17-11(9)21/h4,8,20H,5-6H2,1-3H3,(H,15,16)(H,17,21,22)/b7-4-/t8-/m0/s1
InChIKeyHTKWPMRDVTYSIX-NZGHECTNSA-N
MW327.77 g/mol
LogP0.36
Rot. Bonds5

About 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione

7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione (PubChem CID 42476703) has the molecular formula C13H18ClN5O3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
PubChem CID42476703
Molecular FormulaC13H18ClN5O3
Molecular Weight327.77 g/mol
Exact Mass327.11
IUPAC Name7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
SMILESC/C(Cl)=C/Cn1c(NC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H18ClN5O3/c1-7(14)4-5-19-9-10(16-12(19)15-6-8(2)20)18(3)13(22)17-11(9)21/h4,8,20H,5-6H2,1-3H3,(H,15,16)(H,17,21,22)/b7-4-/t8-/m0/s1
InChIKeyHTKWPMRDVTYSIX-NZGHECTNSA-N
XLogP0.36
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

7-(3-chlorobut-2-enyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 819226
8-[[(2R)-2-hydroxypropyl]amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 40692647
8-(2-benzylidenehydrazinyl)-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104108
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141
7-(3-chlorobut-2-enyl)-8-(diethylamino)-3-methylpurine-2,6-dione
CID 71962088
8-[2-[(4-bromophenyl)methylidene]hydrazinyl]-7-(3-chlorobut-2-enyl)-3-methylpurine-2,6-dione
CID 3104096
2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide
CID 91901173
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 91901258
7-[2-hydroxy-3-(4-methylphenoxy)propyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 3814053
2-[7-[(Z)-3-chlorobut-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 6920301
7-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 99806482
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione (CID 42476703) is 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione is C/C(Cl)=C/Cn1c(NC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione?
The InChIKey is HTKWPMRDVTYSIX-NZGHECTNSA-N. The full InChI is InChI=1S/C13H18ClN5O3/c1-7(14)4-5-19-9-10(16-12(19)15-6-8(2)20)18(3)13(22)17-11(9)21/h4,8,20H,5-6H2,1-3H3,(H,15,16)(H,17,21,22)/b7-4-/t8-/m0/s1.
What are the key properties of 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione?
7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione has a molecular weight of 327.77 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-3-chlorobut-2-enyl]-8-[[(2S)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione is sourced from PubChem (CID 42476703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).