[6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)

C55H73N7O30P3S6+ — CID 162203423

About [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)

[6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide) (PubChem CID 162203423) has the molecular formula C55H73N7O30P3S6+ and a molecular weight of 1597.53 g/mol. Its IUPAC name is [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide).

Molecular Properties

• Compound Name: [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)
• PubChem CID: 162203423
• Molecular Formula: C55H73N7O30P3S6+
• Molecular Weight: 1597.53 g/mol
• Exact Mass: 1596.19
• IUPAC Name: [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)
• SMILES: CCS(=S)CO[C@@H]1C[C@H](n2cc(C#CCNC(=O)OCCCCOCSSC(C)(C)CCOC(=O)NCCOCCOCCCC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=[NH2+])cc-5oc5cc(N)ccc45)c3)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C55H72N7O24P3S4.2O3S/c1-4-93(90)34-81-46-30-48(84-47(46)32-82-88(72,73)86-89(74,75)85-87(69,70)71)62-31-36(50(58)61-52(62)66)9-7-18-59-53(67)79-22-6-5-20-78-33-91-92-55(2,3)17-23-80-54(68)60-19-24-77-26-25-76-21-8-10-43(63)35-11-14-39(51(64)65)42(27-35)49-40-15-12-37(56)28-44(40)83-45-29-38(57)13-16-41(45)49;2*1-4(2)3/h11-16,27-29,31,46-48,56H,4-6,8,10,17-26,30,32-34,57H2,1-3H3,(H,59,67)(H,60,68)(H,64,65)(H,72,73)(H,74,75)(H2,58,61,66)(H2,69,70,71);;/p+1/t46-,47-,48-,93?;;/m1../s1
• InChIKey: ZRWNZFGIVOTYRP-GTVZSWFDSA-O
• XLogP: 3.15
• TPSA: 565.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.53
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

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 [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)?

The IUPAC name of [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide) (CID 162203423) is [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide).

What is the SMILES notation for [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)?

The canonical SMILES for [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide) is CCS(=S)CO[C@@H]1C[C@H](n2cc(C#CCNC(=O)OCCCCOCSSC(C)(C)CCOC(=O)NCCOCCOCCCC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=[NH2+])cc-5oc5cc(N)ccc45)c3)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)?

The InChIKey is ZRWNZFGIVOTYRP-GTVZSWFDSA-O. The full InChI is InChI=1S/C55H72N7O24P3S4.2O3S/c1-4-93(90)34-81-46-30-48(84-47(46)32-82-88(72,73)86-89(74,75)85-87(69,70)71)62-31-36(50(58)61-52(62)66)9-7-18-59-53(67)79-22-6-5-20-78-33-91-92-55(2,3)17-23-80-54(68)60-19-24-77-26-25-76-21-8-10-43(63)35-11-14-39(51(64)65)42(27-35)49-40-15-12-37(56)28-44(40)83-45-29-38(57)13-16-41(45)49;2*1-4(2)3/h11-16,27-29,31,46-48,56H,4-6,8,10,17-26,30,32-34,57H2,1-3H3,(H,59,67)(H,60,68)(H,64,65)(H,72,73)(H,74,75)(H2,58,61,66)(H2,69,70,71);;/p+1/t46-,47-,48-,93?;;/m1../s1.

What are the key properties of [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)?

[6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide) has a molecular weight of 1597.53 g/mol, XLogP of 3.15, 38 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-9-[5-[4-[2-[2-[[3-[4-[3-[4-amino-1-[(2R,4R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]-2-carboxyphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide) is sourced from PubChem (CID 162203423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).