(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol

C20H28FN5O5 — CID 72545009

IUPAC(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol
SMILESCOc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)CC1
InChIInChI=1S/C20H28FN5O5/c1-30-15-5-3-2-4-14(15)25-8-6-24(7-9-25)10-13-11-26(23-22-13)20-17(21)19(29)18(28)16(12-27)31-20/h2-5,11,16-20,27-29H,6-10,12H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeySSVIIFPCYYWMIA-LASHMREHSA-N
MW437.47 g/mol
LogP-0.44
Rot. Bonds6

About (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol

(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol (PubChem CID 72545009) has the molecular formula C20H28FN5O5 and a molecular weight of 437.47 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol
PubChem CID72545009
Molecular FormulaC20H28FN5O5
Molecular Weight437.47 g/mol
Exact Mass437.21
IUPAC Name(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol
SMILESCOc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)CC1
InChIInChI=1S/C20H28FN5O5/c1-30-15-5-3-2-4-14(15)25-8-6-24(7-9-25)10-13-11-26(23-22-13)20-17(21)19(29)18(28)16(12-27)31-20/h2-5,11,16-20,27-29H,6-10,12H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeySSVIIFPCYYWMIA-LASHMREHSA-N
XLogP-0.44
TPSA116.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol (CID 72545009) is (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol is COc1ccccc1N1CCN(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)CC1.
What is the InChIKey of (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol?
The InChIKey is SSVIIFPCYYWMIA-LASHMREHSA-N. The full InChI is InChI=1S/C20H28FN5O5/c1-30-15-5-3-2-4-14(15)25-8-6-24(7-9-25)10-13-11-26(23-22-13)20-17(21)19(29)18(28)16(12-27)31-20/h2-5,11,16-20,27-29H,6-10,12H2,1H3/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol?
(2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol has a molecular weight of 437.47 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-5-fluoro-2-(hydroxymethyl)-6-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]oxane-3,4-diol is sourced from PubChem (CID 72545009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).