{[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxy}phosphonic acid|[(1R,1...

General Information

Structure

Molecular Formula

C₁₀H₁₃MoN₅O₈PS₃

Molecular Mass

554.367681

Exact Mass

555.87179503

Charge

InChI

InChI=1S/C10H14N5O6PS2.Mo.2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;;1H2/q;+3;;;/p-3/t2-,3-,9+;;;;/m0..../s1

InChIKey

SQVSRPVEMXBYTQ-ZLGQENBPSA-K

Canonic Smiles

Nc1nc2N[C@@H]3O[C@@H](COP(=O)(O)O)C4=C([C@@H]3Nc2c(=O)[nH]1)S[Mo](=O)(=O)(S4)S

Isomeric Smiles

Nc1nc2c(N[C@@H]3[C@H](N2)O[C@@H](COP(=O)(O)O)C2=C3S[Mo](=O)(=O)(S)S2)c(=O)[nH]1

Calculated Properties

JChem

Acid pKa

1.1962514

H Acceptors

H Donor

LogD (pH = 5.5)

-3.3050423

LogD (pH = 7.4)

-4.7947626

Log P

-1.8498447

Molar Refractivity

106.6099

Polarizability

42.547466

Polar Surface Area

201.67

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

-0.41

LOG S

-2.15

Solubility (Water)

3.93e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

{[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxy}phosphonic acid

IUPAC Traditional name

[(1R,10R,16S)-5-amino-7,13,13-trioxo-13-sulfanyl-17-oxa-12,14-dithia-2,4,6,9-tetraaza-13-molybdatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-trien-16-yl]methoxyphosphonic acid

Synonyms

(Molybdopterin-S,S)-Dioxo-Thio-Molybdenum(V)

Names and Identifiers

Registration numbers

PubChem SID

16096705146507235

PubChem CID

46936855

Registration numbers

Properties

No Data Available

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