(3S)-3-amino-N-[(5R)-2-(carbamoylamino)-6-oxo-1,4,5,6-tetrahydropyrimidin-5-yl]-6-[(diaminomethylidene)amino]-N-methylhexanamide

• ChemBase ID: 129694
• Molecular Formular: C13H25N9O3
• Molecular Mass: 355.3961
• Monoisotopic Mass: 355.20803571
• SMILES: O=C1NC(=NC[C@H]1N(C(=O)C[C@@H](N)CCCN=C(N)N)C)NC(=O)N
• Canonical SMILES: N[C@H](CC(=O)N([C@@H]1CN=C(NC1=O)NC(=O)N)C)CCCN=C(N)N
• InChI: InChI=1S/C13H25N9O3/c1-22(8-6-19-13(20-10(8)24)21-12(17)25)9(23)5-7(14)3-2-4-18-11(15)16/h7-8H,2-6,14H2,1H3,(H4,15,16,18)(H4,17,19,20,21,24,25)/t7-,8+/m0/s1
• InChIKey: ZMWBCGMRXBPXEU-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-N-[(5R)-2-(carbamoylamino)-6-oxo-1,4,5,6-tetrahydropyrimidin-5-yl]-6-[(diaminomethylidene)amino]-N-methylhexanamide
• IUPAC Traditional name: (3S)-3-amino-N-[(5R)-2-(carbamoylamino)-4-oxo-5,6-dihydro-3H-pyrimidin-5-yl]-6-[(diaminomethylidene)amino]-N-methylhexanamide
• Synonyms: TAN-1057 A

Database IDs

• CAS Number: 128126-44-3
• PubChem SID: 162223983
• PubChem CID: 124498
• Chemspider ID: 110872
• Wikipedia Title: TAN-1057_A

CALCULATED PROPERTIES

• Acid pKa: 12.741437
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -8.889164
• LogD (pH = 7.4): -7.5547132
• Log P: -3.7655756
• Molar Refractivity: 88.9923 cm^3
• Polarizability: 34.138786 Å^3
• Polar Surface Area: 207.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false