Molecule

ID:2060

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₅O₇P
Molecular Mass
345.205341
Exact Mass
345.04743438
Charge
0
InChI
InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5+,6+,9+/m1/s1
InChIKey
ZOOGRGPOEVQQDX-KHLHZJAASA-N
Canonic Smiles
O[C@H]1[C@H]2O[P@](=O)(O)OC[C@H]2O[C@@H]1n1cnc2c1nc(N)[nH]c2=O
Isomeric Smiles
Nc1nc2c(ncn2[C@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]3[C@@H]2O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
2.0500584
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.2590003
LogD (pH = 7.4)
-4.309573
Log P
-2.0959094
Molar Refractivity
71.715
Polarizability
27.73993
Polar Surface Area
170.52
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.98
LOG S
-1.96
Solubility (Water)
3.79e+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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