N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide

C28H30F3N9O7S — CID 155797792

IUPACN-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3nccc(NC(C)=O)n3)nn2)[C@H]1O
InChIInChI=1S/C28H30F3N9O7S/c1-12(42)33-21-3-4-32-27(34-21)17-8-39(37-36-17)18-10-46-11-20(24(18)43)48-28-26(45-2)23(25(44)19(9-41)47-28)40-7-16(35-38-40)13-5-14(29)22(31)15(30)6-13/h3-8,18-20,23-26,28,41,43-44H,9-11H2,1-2H3,(H,32,33,34,42)/t18-,19+,20+,23-,24+,25-,26+,28-/m0/s1
InChIKeyVFZLRWMYZSATSN-QDJFXJLCSA-N
MW693.66 g/mol
LogP0.74
Rot. Bonds9

About N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide

N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide (PubChem CID 155797792) has the molecular formula C28H30F3N9O7S and a molecular weight of 693.66 g/mol. Its IUPAC name is N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide
PubChem CID155797792
Molecular FormulaC28H30F3N9O7S
Molecular Weight693.66 g/mol
Exact Mass693.19
IUPAC NameN-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3nccc(NC(C)=O)n3)nn2)[C@H]1O
InChIInChI=1S/C28H30F3N9O7S/c1-12(42)33-21-3-4-32-27(34-21)17-8-39(37-36-17)18-10-46-11-20(24(18)43)48-28-26(45-2)23(25(44)19(9-41)47-28)40-7-16(35-38-40)13-5-14(29)22(31)15(30)6-13/h3-8,18-20,23-26,28,41,43-44H,9-11H2,1-2H3,(H,32,33,34,42)/t18-,19+,20+,23-,24+,25-,26+,28-/m0/s1
InChIKeyVFZLRWMYZSATSN-QDJFXJLCSA-N
XLogP0.74
TPSA204.68 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.66
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide (CID 155797792) is N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3nccc(NC(C)=O)n3)nn2)[C@H]1O.
What is the InChIKey of N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide?
The InChIKey is VFZLRWMYZSATSN-QDJFXJLCSA-N. The full InChI is InChI=1S/C28H30F3N9O7S/c1-12(42)33-21-3-4-32-27(34-21)17-8-39(37-36-17)18-10-46-11-20(24(18)43)48-28-26(45-2)23(25(44)19(9-41)47-28)40-7-16(35-38-40)13-5-14(29)22(31)15(30)6-13/h3-8,18-20,23-26,28,41,43-44H,9-11H2,1-2H3,(H,32,33,34,42)/t18-,19+,20+,23-,24+,25-,26+,28-/m0/s1.
What are the key properties of N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide?
N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide has a molecular weight of 693.66 g/mol, XLogP of 0.74, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(3S,4R,5R)-4-hydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyloxan-3-yl]triazol-4-yl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 155797792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).