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

C13H18ClN3O6 — CID 171399998

IUPAC(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Cl)cc(OC)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H18ClN3O6/c1-20-4-13-5-22-11(23-13)8(9(18)10(13)19)17-12-15-6(14)3-7(16-12)21-2/h3,8-11,18-19H,4-5H2,1-2H3,(H,15,16,17)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyMQSWBNWZIJZNQJ-YFVNTRNASA-N
MW347.76 g/mol
LogP-0.59
Rot. Bonds5

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

(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171399998) has the molecular formula C13H18ClN3O6 and a molecular weight of 347.76 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(methoxymethyl)-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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171399998
Molecular FormulaC13H18ClN3O6
Molecular Weight347.76 g/mol
Exact Mass347.09
IUPAC Name(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCOC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Cl)cc(OC)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C13H18ClN3O6/c1-20-4-13-5-22-11(23-13)8(9(18)10(13)19)17-12-15-6(14)3-7(16-12)21-2/h3,8-11,18-19H,4-5H2,1-2H3,(H,15,16,17)/t8-,9-,10-,11+,13+/m1/s1
InChIKeyMQSWBNWZIJZNQJ-YFVNTRNASA-N
XLogP-0.59
TPSA115.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(methoxymethyl)-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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171399998) is (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is COC[C@@]12CO[C@@H](O1)[C@H](Nc1nc(Cl)cc(OC)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is MQSWBNWZIJZNQJ-YFVNTRNASA-N. The full InChI is InChI=1S/C13H18ClN3O6/c1-20-4-13-5-22-11(23-13)8(9(18)10(13)19)17-12-15-6(14)3-7(16-12)21-2/h3,8-11,18-19H,4-5H2,1-2H3,(H,15,16,17)/t8-,9-,10-,11+,13+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-4-[(4-chloro-6-methoxypyrimidin-2-yl)amino]-1-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 347.76 g/mol, XLogP of -0.59, 5 rotatable bonds, 3 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-(methoxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171399998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).