1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione

C51H64N8O13S4 — CID 11040469

About 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 11040469) has the molecular formula C51H64N8O13S4 and a molecular weight of 1125.38 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 11040469
• Molecular Formula: C51H64N8O13S4
• Molecular Weight: 1125.38 g/mol
• Exact Mass: 1124.35
• IUPAC Name: 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: O=c1ccn([C@H]2C[C@H](CSCC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C[C@@H]3CSCC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C[C@@H]3CSCC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C[C@@H]3CSCc3ccccc3)[C@@H](CCO)O2)c(=O)[nH]1
• InChI: InChI=1S/C51H64N8O13S4/c60-18-10-36-32(22-44(69-36)56-14-6-40(61)52-48(56)65)27-73-19-11-37-33(23-45(70-37)57-15-7-41(62)53-49(57)66)28-74-20-12-38-34(24-46(71-38)58-16-8-42(63)54-50(58)67)29-75-21-13-39-35(30-76-26-31-4-2-1-3-5-31)25-47(72-39)59-17-9-43(64)55-51(59)68/h1-9,14-17,32-39,44-47,60H,10-13,18-30H2,(H,52,61,65)(H,53,62,66)(H,54,63,67)(H,55,64,68)/t32-,33-,34-,35-,36-,37-,38-,39-,44-,45-,46-,47-/m1/s1
• InChIKey: YYLXKIKTGDXLRD-OFGUCVAUSA-N
• XLogP: 3.49
• TPSA: 276.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.38
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 11040469) is 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@H]2C[C@H](CSCC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C[C@@H]3CSCC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C[C@@H]3CSCC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)C[C@@H]3CSCc3ccccc3)[C@@H](CCO)O2)c(=O)[nH]1.

What is the InChIKey of 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is YYLXKIKTGDXLRD-OFGUCVAUSA-N. The full InChI is InChI=1S/C51H64N8O13S4/c60-18-10-36-32(22-44(69-36)56-14-6-40(61)52-48(56)65)27-73-19-11-37-33(23-45(70-37)57-15-7-41(62)53-49(57)66)28-74-20-12-38-34(24-46(71-38)58-16-8-42(63)54-50(58)67)29-75-21-13-39-35(30-76-26-31-4-2-1-3-5-31)25-47(72-39)59-17-9-43(64)55-51(59)68/h1-9,14-17,32-39,44-47,60H,10-13,18-30H2,(H,52,61,65)(H,53,62,66)(H,54,63,67)(H,55,64,68)/t32-,33-,34-,35-,36-,37-,38-,39-,44-,45-,46-,47-/m1/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 1125.38 g/mol, XLogP of 3.49, 25 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-[2-[(2R,3S,5R)-3-(benzylsulfanylmethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethylsulfanylmethyl]-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11040469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).