Molecule

ID:2351

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₆O₁₀P₂
Molecular Mass
442.215762
Exact Mass
442.040314
Charge
0
InChI
InChI=1S/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6+,9+/m0/s1
InChIKey
ZGPDMUBRWRJAQQ-BZKDHIKHSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@](=O)(O)N)O)O[C@H]([C@@H]1O)n1cnc2c1nc(N)[nH]c2=O
Isomeric Smiles
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(N)O)[C@H](O)[C@H]2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
0.422194
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-7.5259967
LogD (pH = 7.4)
-8.527771
Log P
-3.6900892
Molar Refractivity
87.9023
Polarizability
34.31536
Polar Surface Area
254.07
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.53
LOG S
-2.04
Solubility (Water)
4.05e+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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