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

C12H16ClN3O5 — CID 170029443

IUPAC(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16ClN3O5/c1-5-2-6(13)15-11(14-5)16-7-8(18)9(19)12(3-17)4-20-10(7)21-12/h2,7-10,17-19H,3-4H2,1H3,(H,14,15,16)/t7-,8-,9-,10+,12+/m1/s1
InChIKeyHMOLREGQIGHVII-OMHSBUABSA-N
MW317.73 g/mol
LogP-0.94
Rot. Bonds3

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

(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 170029443) 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-methylpyrimidin-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-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID170029443
Molecular FormulaC12H16ClN3O5
Molecular Weight317.73 g/mol
Exact Mass317.08
IUPAC Name(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCc1cc(Cl)nc(N[C@H]2[C@H]3OC[C@](CO)(O3)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C12H16ClN3O5/c1-5-2-6(13)15-11(14-5)16-7-8(18)9(19)12(3-17)4-20-10(7)21-12/h2,7-10,17-19H,3-4H2,1H3,(H,14,15,16)/t7-,8-,9-,10+,12+/m1/s1
InChIKeyHMOLREGQIGHVII-OMHSBUABSA-N
XLogP-0.94
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methylpyrimidin-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-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167408480
2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-4-carbonitrile
CID 167221409
(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
4-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]amino]-6-methylpyrimidine-2-carbonitrile
CID 170420344
(1S,2R,3R,4R,5S)-4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 174153601
(2R,3R,4R,5S)-5-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 174153965

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methylpyrimidin-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-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 170029443) is (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is Cc1cc(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-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is HMOLREGQIGHVII-OMHSBUABSA-N. The full InChI is InChI=1S/C12H16ClN3O5/c1-5-2-6(13)15-11(14-5)16-7-8(18)9(19)12(3-17)4-20-10(7)21-12/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-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 317.73 g/mol, XLogP of -0.94, 3 rotatable bonds, 4 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-methylpyrimidin-2-yl)amino]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 170029443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).