Molecule

ID:3254

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇N₅O₈P+
Molecular Mass
378.255141
Exact Mass
378.08147416
Charge
1
InChI
InChI=1S/C11H16N5O8P/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/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7+,10+/m0/s1
InChIKey
AOKQNZVJJXPUQA-FCIPNVEPSA-O
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1c[n+](c2c1nc(N)[nH]c2=O)C)COP(=O)(O)O
Isomeric Smiles
C[n+]1cn([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
1.2105967
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-8.093545
LogD (pH = 7.4)
-9.19184
Log P
-8.56059
Molar Refractivity
80.6867
Polarizability
30.89173
Polar Surface Area
192.74
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.43
LOG S
-2.36
Solubility (Water)
1.80e+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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