Molecule

ID:1861

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)10-7(25-27(20,21)22)6(16)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)/t4-,6-,7+,10+/m0/s1
InChIKey
AEOBEOJCBAYXBA-FCIPNVEPSA-N
Canonic Smiles
O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.5704149
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-7.4142523
LogD (pH = 7.4)
-9.85776
Log P
-6.216583
Molar Refractivity
84.9414
Polarizability
33.697124
Polar Surface Area
232.6
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.62
LOG S
-2.11
Solubility (Water)
3.29e+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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