(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol

C16H27N5O5 — CID 156818392

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCOc1cc(N2CCN(C)CC2)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C16H27N5O5/c1-20-3-5-21(6-4-20)12-7-13(25-2)19-16(18-12)17-10-9-26-11(8-22)15(24)14(10)23/h7,10-11,14-15,22-24H,3-6,8-9H2,1-2H3,(H,17,18,19)/t10-,11+,14+,15-/m0/s1
InChIKeyQBEACDYJIHMYBE-DRABBMOASA-N
MW369.42 g/mol
LogP-1.87
Rot. Bonds5

About (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 156818392) has the molecular formula C16H27N5O5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-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)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID156818392
Molecular FormulaC16H27N5O5
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCOc1cc(N2CCN(C)CC2)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C16H27N5O5/c1-20-3-5-21(6-4-20)12-7-13(25-2)19-16(18-12)17-10-9-26-11(8-22)15(24)14(10)23/h7,10-11,14-15,22-24H,3-6,8-9H2,1-2H3,(H,17,18,19)/t10-,11+,14+,15-/m0/s1
InChIKeyQBEACDYJIHMYBE-DRABBMOASA-N
XLogP-1.87
TPSA123.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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)pyrimidin-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)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 156818392) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-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)pyrimidin-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)pyrimidin-2-yl]amino]oxane-3,4-diol is COc1cc(N2CCN(C)CC2)nc(N[C@H]2CO[C@H](CO)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is QBEACDYJIHMYBE-DRABBMOASA-N. The full InChI is InChI=1S/C16H27N5O5/c1-20-3-5-21(6-4-20)12-7-13(25-2)19-16(18-12)17-10-9-26-11(8-22)15(24)14(10)23/h7,10-11,14-15,22-24H,3-6,8-9H2,1-2H3,(H,17,18,19)/t10-,11+,14+,15-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-methoxy-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 369.42 g/mol, XLogP of -1.87, 5 rotatable bonds, 4 hydrogen bond donors, and 10 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)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 156818392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).