(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C12H16ClN3O6 — CID 167524371

IUPAC(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16ClN3O6/c1-20-6-2-5(13)14-11(15-6)16-7-8(18)9(19)12(3-17)4-21-10(7)22-12/h2,7-10,17-19H,3-4H2,1H3,(H,14,15,16)/t7-,8-,9-,10+,12+/m1/s1
InChIKeyFVFDTWPADYZSAZ-OMHSBUABSA-N
MW333.73 g/mol
LogP-1.24
Rot. Bonds4

About (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167524371) has the molecular formula C12H16ClN3O6 and a molecular weight of 333.73 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID167524371
Molecular FormulaC12H16ClN3O6
Molecular Weight333.73 g/mol
Exact Mass333.07
IUPAC Name(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16ClN3O6/c1-20-6-2-5(13)14-11(15-6)16-7-8(18)9(19)12(3-17)4-21-10(7)22-12/h2,7-10,17-19H,3-4H2,1H3,(H,14,15,16)/t7-,8-,9-,10+,12+/m1/s1
InChIKeyFVFDTWPADYZSAZ-OMHSBUABSA-N
XLogP-1.24
TPSA126.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170982645
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 170982723
(1S,2R,3R,4R,5S)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399902
(1S,2R,3R,4R,5S)-4-[[4-methoxy-6-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399954
(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171400056
(2R,3R,4R,5S)-5-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 156818463
(2R,3R,4R,5S)-5-[(4-chloro-6-ethoxypyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180191
4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methoxypyrimidine-2-carbonitrile
CID 170424588
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-[3-(cyclopentylmethyl)cyclopentyl]cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221425
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221669
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221916
(1S,2R,3R,4R,5S)-4-[(6-chloro-2-methoxypyrimidin-4-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408657

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167524371) is (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is COc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is FVFDTWPADYZSAZ-OMHSBUABSA-N. The full InChI is InChI=1S/C12H16ClN3O6/c1-20-6-2-5(13)14-11(15-6)16-7-8(18)9(19)12(3-17)4-21-10(7)22-12/h2,7-10,17-19H,3-4H2,1H3,(H,14,15,16)/t7-,8-,9-,10+,12+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 333.73 g/mol, XLogP of -1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167524371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).