Mrv0541 03191307532D          

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   -2.2073   -4.6946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2073   -5.5197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4929   -5.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784   -5.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9218   -4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024463

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(CC[C@@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N1C=CC(N)=NC1=O)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10+,13-,14+/m1/s1

> <INCHI_KEY>
CXNPLSGKWMLZPZ-QOBDMFJFSA-N

> <FORMULA>
C17H26N8O5

> <MOLECULAR_WEIGHT>
422.4389

> <EXACT_MASS>
422.202615982

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.924907901297445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6R)-6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[(3R)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid

> <ALOGPS_LOGP>
-3.28

> <JCHEM_LOGP>
-4.7077000372996585

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.514982237856234

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3200903719571997

> <JCHEM_PKA_STRONGEST_BASIC>
12.185506153714696

> <JCHEM_POLAR_SURFACE_AREA>
213.45000000000002

> <JCHEM_REFRACTIVITY>
116.42339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-3-[(3R)-3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Blasticidin S

> <CAS>
2079-00-7

$$$$