2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate|{[hydroxy({2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimeth...

General Information

Structure

Molecular Formula

C₁₄H₂₂N₄O₈P₂S

Molecular Mass

468.359002

Exact Mass

468.06335794

Charge

InChI

InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m1/s1

InChIKey

UQFVHIGKDHNMJT-YMTOWFKASA-N

Canonic Smiles

Cc1ncc2c(n1)N[C@@]1(N(C2)C(=C(S1)CCO[P@](=O)(OP(=O)(O)O)O)C)[C@H](O)C

Isomeric Smiles

C[C@@H](O)[C@@]12Nc3nc(C)ncc3CN1C(=C(CCO[P@@](=O)(O)OP(=O)(O)O)S2)C

Calculated Properties

JChem

Acid pKa

2.0515914

H Acceptors

H Donor

LogD (pH = 5.5)

-4.8392835

LogD (pH = 7.4)

-5.3691463

Log P

-3.1921053

Molar Refractivity

110.3535

Polarizability

40.898846

Polar Surface Area

174.57

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.36

LOG S

-2.21

Solubility (Water)

2.87e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

2-{(9as)-9a-[(1s)-1-Hydroxyethyl]-2,7-Dimethyl-9a,10-Dihydro-5h-Pyrimido[4,5-D][1,3]Thiazolo[3,2-a]Pyrimidin-8-Yl}Ethyl Trihydrogen Diphosphate

IUPAC name

{[hydroxy({2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid

IUPAC Traditional name

[hydroxy(2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy)phosphoryl]oxyphosphonic acid

Names and Identifiers

Registration numbers

PubChem SID

46505953160966493

PubChem CID

17754019

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available