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1086386-38-0 molecular structure
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methyl 7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

ChemBase ID: 297254
Molecular Formular: C14H19N3O5
Molecular Mass: 309.31776
Monoisotopic Mass: 309.13247072
SMILES and InChIs

SMILES:
Cn1c2c(cc(n2CCCOC)C(=O)OC)c(=O)n(c1=O)C
Canonical SMILES:
COCCCn1c(cc2c1n(C)c(=O)n(c2=O)C)C(=O)OC
InChI:
InChI=1S/C14H19N3O5/c1-15-11-9(12(18)16(2)14(15)20)8-10(13(19)22-4)17(11)6-5-7-21-3/h8H,5-7H2,1-4H3
InChIKey:
IEXXEMLRNJBPEP-UHFFFAOYSA-N

Cite this record

CBID:297254 http://www.chembase.cn/molecule-297254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
IUPAC Traditional name
methyl 7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylate
Synonyms
Methyl 7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
7-(3-甲氧基丙基)-1,3-二甲基-2,4-二氧-2,3,4,7-四氢-1H-吡咯并[2,3-b]嘧啶-6-羧酸甲酯
CAS Number
1086386-38-0
MDL Number
MFCD11655632
PubChem SID
180682785
PubChem CID
46741425

DATA SOURCES

DATA SOURCES

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Alfa Aesar
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Data Source Data ID
PubChem 46741425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.16400322  LogD (pH = 7.4) 0.16400322 
Log P 0.16400322  Molar Refractivity 78.5092 cm3
Polarizability 29.424969 Å3 Polar Surface Area 81.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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