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

C9H12Cl2N4O4 — CID 166975718

IUPAC(5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC[C@@H](Nc2nc(Cl)nc(Cl)n2)C(O)C1O
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-OMEINRLFSA-N
MW311.13 g/mol
LogP-0.93
Rot. Bonds3

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

(5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 166975718) has the molecular formula C9H12Cl2N4O4 and a molecular weight of 311.13 g/mol. Its IUPAC name is (5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID166975718
Molecular FormulaC9H12Cl2N4O4
Molecular Weight311.13 g/mol
Exact Mass310.02
IUPAC Name(5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC[C@@H](Nc2nc(Cl)nc(Cl)n2)C(O)C1O
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-OMEINRLFSA-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

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

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Related Compounds

DHA+Glc
CID 177546087
DHA+Glc+O
CID 177546101
DACT+Glc
CID 177546103
(2R,3R,4R,5S)-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167408705
(2R,3R,4R,5S)-5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167408808
4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-methoxy-1,3,5-triazine-2-carbonitrile
CID 167524343
(2R,3R,4R,5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180118
5-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975719
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-isocyano-6-methoxy-1,3,5-triazin-2-yl)amino]oxane-3,4-diol
CID 167408669
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]oxane-3,4-diol
CID 167408741
4-[[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-isocyano-1,3,5-triazine-2-carbonitrile
CID 168087409
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]oxane-3,4-diol
CID 174153958

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 166975718) is (5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is OCC1OC[C@@H](Nc2nc(Cl)nc(Cl)n2)C(O)C1O.
What is the InChIKey of (5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is XTBBVULPWBDRBH-OMEINRLFSA-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 (5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
(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 (5R)-5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 166975718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).