Molecule

ID:3384

General Information
Structure
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Molecular Formula
C₁₇H₂₄N₅O₁₇P₃
Molecular Mass
663.317043
Exact Mass
663.03800422
Charge
0
InChI
InChI=1S/C17H24N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H,30,31)(H,32,33)(H2,27,28,29)/t7-,8+,10-,11+,12+,13-,16-,17+/m1/s1
InChIKey
KWEQFQACRLGUSH-MMKYUKOKSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncn1c2ncc1
Isomeric Smiles
O[C@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](OP(=O)(O)O)[C@H]2O)n2cnc3c2ncn2ccnc32)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
0.62725186
H Acceptors
16
H Donor
8
LogD (pH = 5.5)
-11.337357
LogD (pH = 7.4)
-13.152978
Log P
-7.0290465
Molar Refractivity
128.3924
Polarizability
52.579
Polar Surface Area
316.44
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.03
LOG S
-2.07
Solubility (Water)
5.63e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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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
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References
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Bioactivity
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