Molecule

ID:134366

General Information
Structure
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Molecular Formula
C₁₀H₁₃N₅NaO₁₀P₂
Molecular Mass
448.175012
Exact Mass
448.00353418
Charge
0
InChI
InChI=1S/C10H13N5O10P2.Na/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)24-6(1-16)3-23-27(21,22)25-26(18,19)20;/h1-2,4-7H,3H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/t6-,7+;/m0./s1
InChIKey
ULQAEEYTGARSBZ-UOERWJHTSA-N
Canonic Smiles
O=C[C@H](O[C@@H](n1cnc2c1ncnc2N)C=O)COP(=O)(OP(=O)(O)O)O.[Na]
Isomeric Smiles
c1nc(c2c(n1)n(cn2)[C@@H](C=O)O[C@H](COP(=O)(O)OP(=O)(O)O)C=O)N.[Na]
Calculated Properties
JChem
Acid pKa
1.7704672
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
-6.8334193
LogD (pH = 7.4)
-7.3730974
Log P
-4.6828885
Molar Refractivity
85.5474
Polarizability
33.489925
Polar Surface Area
226.28
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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