{[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid|[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo...

General Information

Structure

Molecular Formula

C₁₃H₁₆N₃O₈P

Molecular Mass

373.255201

Exact Mass

373.06750112

Charge

InChI

InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1

InChIKey

ZOEDLCUBOBTIHG-USQSKNHBSA-N

Canonic Smiles

OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)c1c[nH]c2c1[nH]cnc2=O

Isomeric Smiles

OC[C@H]1O[C@H]([C@@H]2O[C@H](CP(=O)(O)O)O[C@H]12)c1c[nH]c2c1[nH]cnc2=O

Calculated Properties

JChem

Acid pKa

1.8109912

H Acceptors

H Donor

LogD (pH = 5.5)

-4.269043

LogD (pH = 7.4)

-4.3545923

Log P

-2.3770738

Molar Refractivity

81.8619

Polarizability

31.673994

Polar Surface Area

162.7

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-1.01

LOG S

-1.47

Solubility (Water)

1.26e+01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

{[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methyl}phosphonic acid

IUPAC Traditional name

[(2S,3aR,4R,6S,6aS)-4-(hydroxymethyl)-6-{4-oxo-1H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid

Synonyms

9-DEAZAINOSINE-2',3'-O-ETHYLIDENEPHOSPHONATE

Names and Identifiers

Registration numbers

PubChem CID

5327013

PubChem SID

16096773446508981

Registration numbers

Properties