(2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

C9H12Cl2N4O4 — CID 165180118

IUPAC(2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1OC[C@@H](Nc2nc(Cl)nc(Cl)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12Cl2N4O4/c10-7-13-8(11)15-9(14-7)12-3-2-19-4(1-16)6(18)5(3)17/h3-6,16-18H,1-2H2,(H,12,13,14,15)/t3-,4-,5-,6+/m1/s1
InChIKeyXTBBVULPWBDRBH-KAZBKCHUSA-N
MW311.13 g/mol
LogP-0.93
Rot. Bonds3

About (2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol

(2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 165180118) has the molecular formula C9H12Cl2N4O4 and a molecular weight of 311.13 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID165180118
Molecular FormulaC9H12Cl2N4O4
Molecular Weight311.13 g/mol
Exact Mass310.02
IUPAC Name(2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1OC[C@@H](Nc2nc(Cl)nc(Cl)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12Cl2N4O4/c10-7-13-8(11)15-9(14-7)12-3-2-19-4(1-16)6(18)5(3)17/h3-6,16-18H,1-2H2,(H,12,13,14,15)/t3-,4-,5-,6+/m1/s1
InChIKeyXTBBVULPWBDRBH-KAZBKCHUSA-N
XLogP-0.93
TPSA120.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 165180118) is (2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is OC[C@H]1OC[C@@H](Nc2nc(Cl)nc(Cl)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is XTBBVULPWBDRBH-KAZBKCHUSA-N. The full InChI is InChI=1S/C9H12Cl2N4O4/c10-7-13-8(11)15-9(14-7)12-3-2-19-4(1-16)6(18)5(3)17/h3-6,16-18H,1-2H2,(H,12,13,14,15)/t3-,4-,5-,6+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 311.13 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 165180118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).