Molecule

ID:3110

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₅O₁₀P₂
Molecular Mass
427.201122
Exact Mass
427.02941497
Charge
0
InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7+,10+/m0/s1
InChIKey
XTWYTFMLZFPYCI-FCIPNVEPSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.7087849
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-7.1077185
LogD (pH = 7.4)
-7.6813073
Log P
-5.3408604
Molar Refractivity
84.9414
Polarizability
33.853855
Polar Surface Area
232.6
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.65
LOG S
-2.12
Solubility (Water)
3.27e+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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