1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

C40H52N6O11 — CID 155538751

About 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 155538751) has the molecular formula C40H52N6O11 and a molecular weight of 792.89 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 155538751
• Molecular Formula: C40H52N6O11
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.37
• IUPAC Name: 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
• SMILES: NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C40H52N6O11/c41-22-29-33(49)36(52)39(55-29)56-30(37-34(50)35(51)38(57-37)46-20-19-31(47)42-40(46)53)24-45-23-27(43-44-45)14-10-5-3-1-2-4-6-11-21-54-28-17-15-26(16-18-28)32(48)25-12-8-7-9-13-25/h7-9,12-13,15-20,23,29-30,33-39,49-52H,1-6,10-11,14,21-22,24,41H2,(H,42,47,53)/t29-,30+,33-,34+,35-,36-,37-,38-,39+/m1/s1
• InChIKey: GYXPLPKVEMRZIW-VSUYVWOUSA-N
• XLogP: 1.21
• TPSA: 246.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 155538751) is 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is NC[C@H]1O[C@@H](O[C@@H](Cn2cc(CCCCCCCCCCOc3ccc(C(=O)c4ccccc4)cc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is GYXPLPKVEMRZIW-VSUYVWOUSA-N. The full InChI is InChI=1S/C40H52N6O11/c41-22-29-33(49)36(52)39(55-29)56-30(37-34(50)35(51)38(57-37)46-20-19-31(47)42-40(46)53)24-45-23-27(43-44-45)14-10-5-3-1-2-4-6-11-21-54-28-17-15-26(16-18-28)32(48)25-12-8-7-9-13-25/h7-9,12-13,15-20,23,29-30,33-39,49-52H,1-6,10-11,14,21-22,24,41H2,(H,42,47,53)/t29-,30+,33-,34+,35-,36-,37-,38-,39+/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 792.89 g/mol, XLogP of 1.21, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5S)-5-[(1S)-1-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-[4-[10-(4-benzoylphenoxy)decyl]triazol-1-yl]ethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 155538751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).