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

C12H16ClN3O5 — CID 171400125

IUPAC(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](C)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16ClN3O5/c1-12-4-20-10(21-12)7(8(17)9(12)18)16-11-14-5(13)3-6(15-11)19-2/h3,7-10,17-18H,4H2,1-2H3,(H,14,15,16)/t7-,8-,9-,10+,12+/m1/s1
InChIKeyJUKZQPNMEAOROI-OMHSBUABSA-N
MW317.73 g/mol
LogP-0.21
Rot. Bonds3

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

(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171400125) has the molecular formula C12H16ClN3O5 and a molecular weight of 317.73 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-methyl-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-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171400125
Molecular FormulaC12H16ClN3O5
Molecular Weight317.73 g/mol
Exact Mass317.08
IUPAC Name(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](C)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16ClN3O5/c1-12-4-20-10(21-12)7(8(17)9(12)18)16-11-14-5(13)3-6(15-11)19-2/h3,7-10,17-18H,4H2,1-2H3,(H,14,15,16)/t7-,8-,9-,10+,12+/m1/s1
InChIKeyJUKZQPNMEAOROI-OMHSBUABSA-N
XLogP-0.21
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-methyl-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
(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
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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-methyl-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-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171400125) is (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-methyl-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-methyl-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-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is COc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](C)(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-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is JUKZQPNMEAOROI-OMHSBUABSA-N. The full InChI is InChI=1S/C12H16ClN3O5/c1-12-4-20-10(21-12)7(8(17)9(12)18)16-11-14-5(13)3-6(15-11)19-2/h3,7-10,17-18H,4H2,1-2H3,(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-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 317.73 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 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-methyl-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171400125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).