D96
Summary
Name: | N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid |
Formula: | C19 H19 N5 O6 |
Formal charge: | 0 |
Formula weight: | 413.384 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid |
OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N=2c1ncc(c1C(NC=2N)=O)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O |
InChI | InChI | 1.03 | InChI=1S/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | VDHBMZRBPMTLGE-GFCCVEGCSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O)N1 |
SMILES | CACTVS | 3.385 | NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@H](CCC(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O |