(2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

C12H19N3O6 — CID 165180166

IUPAC(2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(OC)n1
InChIInChI=1S/C12H19N3O6/c1-19-9-3-8(14-12(15-9)20-2)13-6-5-21-7(4-16)11(18)10(6)17/h3,6-7,10-11,16-18H,4-5H2,1-2H3,(H,13,14,15)/t6-,7+,10+,11-/m0/s1
InChIKeyXRGDGATXBUFXNF-HJGGDWJDSA-N
MW301.30 g/mol
LogP-1.61
Rot. Bonds5

About (2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 165180166) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID165180166
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name(2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESCOc1cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(OC)n1
InChIInChI=1S/C12H19N3O6/c1-19-9-3-8(14-12(15-9)20-2)13-6-5-21-7(4-16)11(18)10(6)17/h3,6-7,10-11,16-18H,4-5H2,1-2H3,(H,13,14,15)/t6-,7+,10+,11-/m0/s1
InChIKeyXRGDGATXBUFXNF-HJGGDWJDSA-N
XLogP-1.61
TPSA126.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 165180166) is (2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is COc1cc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(OC)n1.
What is the InChIKey of (2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is XRGDGATXBUFXNF-HJGGDWJDSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-19-9-3-8(14-12(15-9)20-2)13-6-5-21-7(4-16)11(18)10(6)17/h3,6-7,10-11,16-18H,4-5H2,1-2H3,(H,13,14,15)/t6-,7+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 301.30 g/mol, XLogP of -1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[(2,6-dimethoxypyrimidin-4-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 165180166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).