5-nitro-N4-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidine-4,6-diamine

Systemtic Name: 5-nitro-N4-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidine-4,6-diamine Openeye Name: N4-[(1S,4R)-4-(benzyloxymethyl)cyclobut-2-en-1-yl]-5-nitro-pyrimidine-4,6-diamine CAS Name: 5-nitro-N4-[(1S,4R)-4-(phenylmethoxymethyl)-1-cyclobut-2-enyl]pyrimidine-4,6-diamine IUPAC Name: 5-nitro-4-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidine-4,6-diamine Traditional Name: (6-amino-5-nitro-pyrimidin-4-yl)-[(1S,4R)-4-(benzoxymethyl)cyclobut-2-en-1-yl]amine Formula: C16H17N5O3 MolecularWeight: 327.33788

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COCC2C=CC2NC3=NC=NC(=C3[N+](=O)[O-])N

Isomeric SMILES

C1=CC=C(C=C1)COC[C@@H]2C=C[C@@H]2NC3=NC=NC(=C3[N+](=O)[O-])N

InChI

InChI=1S/C16H17N5O3/c17-15-14(21(22)23)16(19-10-18-15)20-13-7-6-12(13)9-24-8-11-4-2-1-3-5-11/h1-7,10,12-13H,8-9H2,(H3,17,18,19,20)/t12-,13-/m0/s1