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

C29H38FN5O7 — CID 72544787

IUPAC(2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol
SMILESCOc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)cc3)nn2)CC1
InChIInChI=1S/C29H38FN5O7/c1-39-24-6-3-2-5-23(24)34-13-11-33(12-14-34)17-20-18-35(32-31-20)21-7-9-22(10-8-21)40-15-4-16-41-29-26(30)28(38)27(37)25(19-36)42-29/h2-3,5-10,18,25-29,36-38H,4,11-17,19H2,1H3/t25-,26-,27-,28-,29?/m1/s1
InChIKeyUYUTUOIZGIGQQA-VIVFLBMVSA-N
MW587.65 g/mol
LogP1.16
Rot. Bonds12

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

(2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol (PubChem CID 72544787) has the molecular formula C29H38FN5O7 and a molecular weight of 587.65 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol
PubChem CID72544787
Molecular FormulaC29H38FN5O7
Molecular Weight587.65 g/mol
Exact Mass587.28
IUPAC Name(2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol
SMILESCOc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)cc3)nn2)CC1
InChIInChI=1S/C29H38FN5O7/c1-39-24-6-3-2-5-23(24)34-13-11-33(12-14-34)17-20-18-35(32-31-20)21-7-9-22(10-8-21)40-15-4-16-41-29-26(30)28(38)27(37)25(19-36)42-29/h2-3,5-10,18,25-29,36-38H,4,11-17,19H2,1H3/t25-,26-,27-,28-,29?/m1/s1
InChIKeyUYUTUOIZGIGQQA-VIVFLBMVSA-N
XLogP1.16
TPSA134.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.65
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol (CID 72544787) is (2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol is COc1ccccc1N1CCN(Cc2cn(-c3ccc(OCCCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4F)cc3)nn2)CC1.
What is the InChIKey of (2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol?
The InChIKey is UYUTUOIZGIGQQA-VIVFLBMVSA-N. The full InChI is InChI=1S/C29H38FN5O7/c1-39-24-6-3-2-5-23(24)34-13-11-33(12-14-34)17-20-18-35(32-31-20)21-7-9-22(10-8-21)40-15-4-16-41-29-26(30)28(38)27(37)25(19-36)42-29/h2-3,5-10,18,25-29,36-38H,4,11-17,19H2,1H3/t25-,26-,27-,28-,29?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol?
(2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol has a molecular weight of 587.65 g/mol, XLogP of 1.16, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-fluoro-2-(hydroxymethyl)-6-[3-[4-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]triazol-1-yl]phenoxy]propoxy]oxane-3,4-diol is sourced from PubChem (CID 72544787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).