Molecule

ID:72667

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₄N₅O₁₄P
Molecular Mass
635.514921
Exact Mass
635.18398742
Charge
0
InChI
InChI=1S/C19H30N5O10P.C4H4O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1
InChIKey
VCMJCVGFSROFHV-WZGZYPNHSA-N
Canonic Smiles
C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.OC(=O)/C=C/C(=O)O
Isomeric Smiles
n1cnc2c(c1N)ncn2C[C@H](OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)C.C(=C\C(=O)O)/C(=O)O
Calculated Properties
JChem
Acid pKa
18.587572
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
2.5019443
LogD (pH = 7.4)
2.650774
Log P
2.653051
Molar Refractivity
118.5882
Polarizability
47.692413
Polar Surface Area
185.44
Rotatable Bonds
19
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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