N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C58H69N9O17S4 — CID 11815209

About N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 11815209) has the molecular formula C58H69N9O17S4 and a molecular weight of 1292.50 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 11815209
• Molecular Formula: C58H69N9O17S4
• Molecular Weight: 1292.50 g/mol
• Exact Mass: 1291.37
• IUPAC Name: N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: O=C(Nc1ccn([C@H]2C[C@H](CS(=O)Cc3ccccc3)[C@@H](CCS(=O)C[C@H]3C[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CCS(=O)C[C@H]3C[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CCS(=O)C[C@H]3C[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CCO)O2)c(=O)n1)c1ccccc1
• InChI: InChI=1S/C58H69N9O17S4/c68-23-15-42-38(27-51(81-42)65-20-12-47(69)61-56(65)74)32-85(77)24-16-43-39(28-52(82-43)66-21-13-48(70)62-57(66)75)33-86(78)25-17-44-40(29-53(83-44)67-22-14-49(71)63-58(67)76)34-87(79)26-18-45-41(35-88(80)31-36-7-3-1-4-8-36)30-50(84-45)64-19-11-46(60-55(64)73)59-54(72)37-9-5-2-6-10-37/h1-14,19-22,38-45,50-53,68H,15-18,23-35H2,(H,61,69,74)(H,62,70,75)(H,63,71,76)(H,59,60,72,73)/t38-,39-,40-,41-,42-,43-,44-,45-,50-,51-,52-,53-,85?,86?,87?,88?/m1/s1
• InChIKey: HPQPIJQYZPZZGE-SRPZNPJRSA-N
• XLogP: 1.51
• TPSA: 354.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1292.50
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 11815209) is N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is O=C(Nc1ccn([C@H]2C[C@H](CS(=O)Cc3ccccc3)[C@@H](CCS(=O)C[C@H]3C[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CCS(=O)C[C@H]3C[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CCS(=O)C[C@H]3C[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CCO)O2)c(=O)n1)c1ccccc1.

What is the InChIKey of N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is HPQPIJQYZPZZGE-SRPZNPJRSA-N. The full InChI is InChI=1S/C58H69N9O17S4/c68-23-15-42-38(27-51(81-42)65-20-12-47(69)61-56(65)74)32-85(77)24-16-43-39(28-52(82-43)66-21-13-48(70)62-57(66)75)33-86(78)25-17-44-40(29-53(83-44)67-22-14-49(71)63-58(67)76)34-87(79)26-18-45-41(35-88(80)31-36-7-3-1-4-8-36)30-50(84-45)64-19-11-46(60-55(64)73)59-54(72)37-9-5-2-6-10-37/h1-14,19-22,38-45,50-53,68H,15-18,23-35H2,(H,61,69,74)(H,62,70,75)(H,63,71,76)(H,59,60,72,73)/t38-,39-,40-,41-,42-,43-,44-,45-,50-,51-,52-,53-,85?,86?,87?,88?/m1/s1.

What are the key properties of N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 1292.50 g/mol, XLogP of 1.51, 27 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-4-(benzylsulfinylmethyl)-5-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[2-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(2-hydroxyethyl)oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-3-yl]methylsulfinyl]ethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 11815209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).