Molecule

ID:2055

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₄O₉P
Molecular Mass
364.205381
Exact Mass
364.04201465
Charge
0
InChI
InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6+,9+/m0/s1
InChIKey
DCTLYFZHFGENCW-BZKDHIKHSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c([nH]1)n(cn2)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COP(=O)(O)O
Isomeric Smiles
O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O
Calculated Properties
JChem
Acid pKa
1.2561243
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.3716793
LogD (pH = 7.4)
-5.4704556
Log P
-2.1784012
Molar Refractivity
73.0814
Polarizability
28.369602
Polar Surface Area
192.47
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.22
LOG S
-2.35
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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