Molecule

ID:2104

General Information
Structure
Molecular Formula
C₁₀H₁₆N₅O₁₃P₃
Molecular Mass
507.181023
Exact Mass
506.99574549
Charge
0
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10+/m0/s1
InChIKey
YPTPYQSAVGGMFN-FCIPNVEPSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@H]1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.64400315
H Acceptors
14
H Donor
7
LogD (pH = 5.5)
-9.809179
LogD (pH = 7.4)
-11.793211
Log P
-6.3126087
Molar Refractivity
95.8143
Polarizability
38.493015
Polar Surface Area
279.13
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.09
LOG S
-2.03
Solubility (Water)
4.78e+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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