4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid

C56H73N6O30P3S6 — CID 149268004

About 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid

4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid (PubChem CID 149268004) has the molecular formula C56H73N6O30P3S6 and a molecular weight of 1595.54 g/mol. Its IUPAC name is 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid
• PubChem CID: 149268004
• Molecular Formula: C56H73N6O30P3S6
• Molecular Weight: 1595.54 g/mol
• Exact Mass: 1594.19
• IUPAC Name: 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid
• SMILES: C/N=c1\ccc2c(-c3cc(C(=O)CCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCOC(=O)CCC#Cc4cn([C@H]5C[C@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C56H73N6O30P3S6/c1-56(2,98-97-32-84-21-7-8-23-85-46(64)12-6-5-10-35-30-62(54(67)61-52(35)58)45-29-43(87-33-99(4)96)44(89-45)31-88-94(72,73)92-95(74,75)91-93(69,70)71)19-24-86-55(68)60-20-25-83-27-26-82-22-9-11-42(63)34-13-14-36(53(65)66)39(28-34)47-37-15-17-40(57)50(100(76,77)78)48(37)90-49-38(47)16-18-41(59-3)51(49)101(79,80)81/h13-18,28,30,43-45H,6-9,11-12,19-27,29,31-33,57H2,1-4H3,(H,60,68)(H,65,66)(H,72,73)(H,74,75)(H2,58,61,67)(H2,69,70,71)(H,76,77,78)(H,79,80,81)/b59-41+/t43-,44+,45+,99?/m0/s1
• InChIKey: XQMYRQPCEFSTLX-STJGBXHOSA-N
• XLogP: 5.73
• TPSA: 546.14 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1595.54
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid (CID 149268004) is 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid is C/N=c1\ccc2c(-c3cc(C(=O)CCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCOC(=O)CCC#Cc4cn([C@H]5C[C@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid?

The InChIKey is XQMYRQPCEFSTLX-STJGBXHOSA-N. The full InChI is InChI=1S/C56H73N6O30P3S6/c1-56(2,98-97-32-84-21-7-8-23-85-46(64)12-6-5-10-35-30-62(54(67)61-52(35)58)45-29-43(87-33-99(4)96)44(89-45)31-88-94(72,73)92-95(74,75)91-93(69,70)71)19-24-86-55(68)60-20-25-83-27-26-82-22-9-11-42(63)34-13-14-36(53(65)66)39(28-34)47-37-15-17-40(57)50(100(76,77)78)48(37)90-49-38(47)16-18-41(59-3)51(49)101(79,80)81/h13-18,28,30,43-45H,6-9,11-12,19-27,29,31-33,57H2,1-4H3,(H,60,68)(H,65,66)(H,72,73)(H,74,75)(H2,58,61,67)(H2,69,70,71)(H,76,77,78)(H,79,80,81)/b59-41+/t43-,44+,45+,99?/m0/s1.

What are the key properties of 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid?

4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid has a molecular weight of 1595.54 g/mol, XLogP of 5.73, 40 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[2-[[3-[4-[5-[4-amino-1-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-(3-amino-6-methylimino-4,5-disulfoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 149268004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).