Molecule

ID:1601

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄N₇O₈P
Molecular Mass
533.431121
Exact Mass
533.14239739
Charge
0
InChI
InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1
InChIKey
IFQVDHDRFCKAAW-SQIXAUHQSA-N
Canonic Smiles
O=C([C@H](Cc1c[nH]c2c1cccc2)N)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O
Isomeric Smiles
P(=O)(OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)(OC(=O)[C@@H](N)Cc1c2c([nH]c1)cccc2)O
Calculated Properties
JChem
Acid pKa
0.75908494
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-1.8494489
LogD (pH = 7.4)
-2.234846
Log P
-1.7825869
Molar Refractivity
126.7791
Polarizability
50.959602
Polar Surface Area
233.95
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.62
LOG S
-2.68
Solubility (Water)
1.11e+00 g/l
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
No Data Available
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Molecule Details
References
Bioactivity
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