Molecule

ID:1474

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅N₄O₈P
Molecular Mass
338.211161
Exact Mass
338.06275009
Charge
0
InChI
InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6+,9+/m0/s1
InChIKey
NOTGFIUVDGNKRI-BZKDHIKHSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc(c1N)C(=O)N)COP(=O)(O)O
Isomeric Smiles
NC(=O)c1c(N)n(cn1)[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.224594
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-5.096153
LogD (pH = 7.4)
-6.211966
Log P
-4.8124127
Molar Refractivity
69.1421
Polarizability
27.062012
Polar Surface Area
203.38
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.16
LOG S
-2.08
Solubility (Water)
2.79e+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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