@pterin cytosine dinucleotide|Pterin Cytosine Dinucleotide|{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-p...

General Information

Structure

Molecular Formula

C₁₉H₂₂N₈O₁₃P₂S₂

Molecular Mass

696.501302

Exact Mass

696.02229806

Charge

InChI

InChI=1S/C19H22N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,10-11,17,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H3,21,24,25,26,30)/t5-,6+,10-,11+,17+/m0/s1

InChIKey

RBWYFPNWTRZKKZ-KIOPRYTQSA-N

Canonic Smiles

Nc1nc2nc3O[C@H](CO[P@](=O)(O[P@@](=O)(OC[C@@H]4O[C@H]([C@@H]([C@H]4O)O)n4ccc(nc4=O)N)O)O)C(=C(c3nc2c(n1)O)S)S

Isomeric Smiles

Nc1nc(=O)n(cc1)[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2Oc3nc4c(nc3C(=C2S)S)c(O)nc(N)n4)[C@H](O)[C@H]1O

Calculated Properties

JChem

Acid pKa

1.8743892

H Acceptors

H Donor

LogD (pH = 5.5)

-7.106783

LogD (pH = 7.4)

-8.276961

Log P

-2.7229033

Molar Refractivity

152.4189

Polarizability

58.902275

Polar Surface Area

317.71

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

0.41

LOG S

-2.77

Solubility (Water)

1.18e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@pterin cytosine dinucleotide

Synonyms

Pterin Cytosine Dinucleotide

IUPAC name

{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(8R)-2-amino-4-hydroxy-6,7-disulfanyl-8H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

Names and Identifiers

Registration numbers

PubChem CID

46936636

PubChem SID

16096643846505096

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available