Molecule

ID:125635

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₁N₉O₁₃P₃S+
Molecular Mass
754.520323
Exact Mass
754.09748799
Charge
1
InChI
InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17-,18-,22-/m1/s1
InChIKey
FGOYXNBJKMNPDH-SAJUPQAESA-O
Canonic Smiles
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O
Isomeric Smiles
O=P(O)(OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc1c(nc(nc1)C)N
Calculated Properties
JChem
LogD (pH = 7.4)
-10.64
LogD (pH = 5.5)
-11.49
Log P
-11.23
Rotatable Bonds
14
H Donor
7
H Acceptors
16
Lipinski's Rule of Five
false
Acid pKa
0.91
Polar Surface Area
323.81
Polarizability
65.32
Molar Refractivity
165.43
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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