Molecule

ID:126787

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-UUOKFMHZSA-N
Canonic Smiles
O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1[nH]c(N)nc2=O
Isomeric Smiles
O=c1nc(N)[nH]c2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O[C@H]2[C@H]1O)O
Calculated Properties
JChem
Acid pKa
1.7620629
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-3.771778
LogD (pH = 7.4)
-3.8872955
Log P
-2.3542771
Molar Refractivity
71.2816
Polarizability
27.9194
Polar Surface Area
170.52
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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