TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S
Thuốc Gốc
Small Molecule
CTHH: C17H28N8O6
PTK: 440.4542
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H28N8O6
Phân tử khối
440.4542
Monoisotopic mass
440.213180668
InChI
InChI=1S/C17H28N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h2-3,5,7,9-10,12-13,30H,4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1
InChI Key
InChIKey=MVFPGTZTOAHVBP-HXYLPHSESA-N
IUPAC Name
(2S,3S,6R)-6-[(4S)-4-amino-4-hydroxy-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3-[(3S)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid
Traditional IUPAC Name
(2S,3S,6R)-6-[(4S)-4-amino-4-hydroxy-2-oxo-3H-pyrimidin-1-yl]-3-[(3S)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILES
CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N1C=C[C@@](N)(O)NC1=O)C(N)=N
Độ hòa tan
6.59e-01 g/l
logP
-5.3
logS
-2.8
pKa (strongest acidic)
3.33
pKa (Strongest Basic)
12.25
PSA
233.35 Å2
Refractivity
119.33 m3·mol-1
Polarizability
42.79 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
11
H Bond Donor Count
8
Physiological Charge
1
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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