JMQ
Summary
Name: | 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one |
Formula: | C12 H16 N4 O4 |
Formal charge: | 0 |
Formula weight: | 280.28 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 7-{[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
OpenEye OEToolkits | 1.7.0 | 7-[[(1S,2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C2NC=Nc1c(cnc12)CN3C(C(O)C(O)C3)CO |
SMILES_CANONICAL | CACTVS | 3.370 | OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2c[nH]c3C(=O)NC=Nc23 |
SMILES | CACTVS | 3.370 | OC[CH]1[CH](O)[CH](O)CN1Cc2c[nH]c3C(=O)NC=Nc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1c(c2c([nH]1)C(=O)NC=N2)C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | c1c(c2c([nH]1)C(=O)NC=N2)CN3CC(C(C3CO)O)O |
InChI | InChI | 1.03 | InChI=1S/C12H16N4O4/c17-4-7-11(19)8(18)3-16(7)2-6-1-13-10-9(6)14-5-15-12(10)20/h1,5,7-8,11,13,17-19H,2-4H2,(H,14,15,20)/t7-,8+,11-/m1/s1 |
InChIKey | InChI | 1.03 | OKGGSJRJIFFOGK-VHSKPIJISA-N |