Molecule

ID:3870

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₅O₈P
Molecular Mass
379.263081
Exact Mass
379.08929919
Charge
0
InChI
InChI=1S/C11H18N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10+/m0/s1
InChIKey
ZMWJGXGSWZFZPJ-FCIPNVEPSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1N1CN(c2c1nc(N)[nH]c2=O)C)COP(=O)(O)O
Isomeric Smiles
CN1CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c2c1c(=O)[nH]c(N)n2
Calculated Properties
JChem
Acid pKa
1.2159674
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-4.1881814
LogD (pH = 7.4)
-6.0108995
Log P
-2.9308531
Molar Refractivity
90.261
Polarizability
31.322613
Polar Surface Area
190.41
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.94
LOG S
-1.63
Solubility (Water)
8.92e+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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