Molecule

ID:125633

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅O₁₀P₂
Molecular Mass
427.201122
Exact Mass
427.02941497
Charge
0
InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)
InChIKey
WHTCPDAXWFLDIH-UHFFFAOYSA-N
Canonic Smiles
OC1C(OP(=O)(O)O)C(OC1n1cnc2c1ncnc2N)COP(=O)(O)O
Isomeric Smiles
O=P(O)(O)OCC1OC(n2cnc3c(ncnc23)N)C(O)C1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.7094467
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-7.3949475
LogD (pH = 7.4)
-9.70835
Log P
-4.8453736
Molar Refractivity
84.9414
Polarizability
33.697124
Polar Surface Area
232.6
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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