(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

C15H26N6O5 — CID 167408741

IUPAC(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
SMILESCOc1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C15H26N6O5/c1-20-3-5-21(6-4-20)14-17-13(18-15(19-14)25-2)16-9-8-26-10(7-22)12(24)11(9)23/h9-12,22-24H,3-8H2,1-2H3,(H,16,17,18,19)/t9-,10+,11+,12-/m0/s1
InChIKeyRDUGNOFDPJRUDD-QCNOEVLYSA-N
MW370.41 g/mol
LogP-2.47
Rot. Bonds5

About (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

(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 (PubChem CID 167408741) has the molecular formula C15H26N6O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167408741
Molecular FormulaC15H26N6O5
Molecular Weight370.41 g/mol
Exact Mass370.20
IUPAC Name(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
SMILESCOc1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C15H26N6O5/c1-20-3-5-21(6-4-20)14-17-13(18-15(19-14)25-2)16-9-8-26-10(7-22)12(24)11(9)23/h9-12,22-24H,3-8H2,1-2H3,(H,16,17,18,19)/t9-,10+,11+,12-/m0/s1
InChIKeyRDUGNOFDPJRUDD-QCNOEVLYSA-N
XLogP-2.47
TPSA136.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)nc(N2CCN(C)CC2)n1.
What is the InChIKey of (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?
The InChIKey is RDUGNOFDPJRUDD-QCNOEVLYSA-N. The full InChI is InChI=1S/C15H26N6O5/c1-20-3-5-21(6-4-20)14-17-13(18-15(19-14)25-2)16-9-8-26-10(7-22)12(24)11(9)23/h9-12,22-24H,3-8H2,1-2H3,(H,16,17,18,19)/t9-,10+,11+,12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.41 g/mol, XLogP of -2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167408741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).