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Home > Aldehydes > 121330-18-5
121330-18-5 | 1-Pyrrolidinecarboxaldehyde,4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-2-(hydroxymethyl)-,(2R-cis)- (9CI)
CAS No: 121330-18-5 Catalog No: AG00770P MDL No:
Product Description
Catalog Number:
AG00770P
Chemical Name:
1-Pyrrolidinecarboxaldehyde,4-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-2-(hydroxymethyl)-,(2R-cis)- (9CI)
CAS Number:
121330-18-5
Molecular Formula:
C11H15N3O4
Molecular Weight:
253.2545
IUPAC Name:
(2R,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carbaldehyde
InChI:
InChI=1S/C11H15N3O4/c1-7-3-14(11(18)12-10(7)17)8-2-9(5-15)13(4-8)6-16/h3,6,8-9,15H,2,4-5H2,1H3,(H,12,17,18)/t8-,9-/m1/s1
InChI Key:
ICRWAWAPFGBVMI-RKDXNWHRSA-N
SMILES:
OC[C@H]1C[C@H](CN1C=O)n1cc(C)c(=O)[nH]c1=O
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
253.106g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
253.258g/mol
Monoisotopic Mass:
253.106g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
90A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
Literature
| Title | Journal |
|---|---|
| Replacement of the 3'-CH group by nitrogen in the carbocyclic analogue of thymidine. | Journal of medicinal chemistry 19890801 |
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