P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate|(R)-{[(S)-{[(S)-{[(S)-([(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}phos...

General Information

Structure

Molecular Formula

C₂₀H₂₄N₁₀O₂₂P₅-----

Molecular Mass

911.327165

Exact Mass

910.97547061

Charge

-5

InChI

InChI=1S/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/p-5/t9-,10+,11-,12-,14-,15+,19+/m0/s1

InChIKey

QNIWSXQXLJIUJW-HCYMPCJFSA-I

Canonic Smiles

[N-]=[N+]=N[C@H]1C[C@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)[O-])[O-])[O-])[O-])[O-])n1cc(C)c(=O)[nH]c1=O

Isomeric Smiles

Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)n3cnc4c3ncnc4N)O2)c(=O)[nH]c1=O

Calculated Properties

JChem

Acid pKa

0.38760135

H Acceptors

H Donor

LogD (pH = 5.5)

-14.772342

LogD (pH = 7.4)

-15.291878

Log P

-6.076114

Molar Refractivity

169.8771

Polarizability

70.065765

Polar Surface Area

463.41

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.37

LOG S

-1.4

Solubility (Water)

3.98e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(R)-[(S)-[(S)-[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxyphosphinato]oxy[(S)-([(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato)]oxyphosphinate

Synonyms

P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate

IUPAC name

(R)-{[(S)-{[(S)-{[(S)-([(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}phosphinato]oxy}({[(S)-([(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato)]oxy})phosphinate

Names and Identifiers

Registration numbers

PubChem SID

46505090160966925

PubChem CID

46936803

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available