[6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)

C56H80N8O27P3S6+ — CID 165084576

About [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)

[6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide) (PubChem CID 165084576) has the molecular formula C56H80N8O27P3S6+ and a molecular weight of 1582.61 g/mol. Its IUPAC name is [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide).

Molecular Properties

• Compound Name: [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)
• PubChem CID: 165084576
• Molecular Formula: C56H80N8O27P3S6+
• Molecular Weight: 1582.61 g/mol
• Exact Mass: 1581.27
• IUPAC Name: [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)
• SMILES: O=S(=O)=O.O=S(=O)=O.[H]/N=C1\NC(=O)N([C@H]2CC(OCS(=S)CC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)CC1C#CCNC(=O)NCCCCCOCSSC(C)(C)CCOC(=O)CCCOCCOCCNC(=O)c1ccc(C)c(-c2c3ccc(=[NH2+])cc-3oc3cc(N)ccc23)c1
• InChI: InChI=1S/C56H79N8O21P3S4.2O3S/c1-5-92(89)36-80-47-32-49(83-48(47)34-81-87(72,73)85-88(74,75)84-86(69,70)71)64-33-39(52(59)63-55(64)68)11-9-21-62-54(67)61-20-7-6-8-23-78-35-90-91-56(3,4)19-25-79-50(65)12-10-24-76-27-28-77-26-22-60-53(66)38-14-13-37(2)44(29-38)51-42-17-15-40(57)30-45(42)82-46-31-41(58)16-18-43(46)51;2*1-4(2)3/h13-18,29-31,39,47-49,57H,5-8,10,12,19-28,32-36,58H2,1-4H3,(H,60,66)(H,72,73)(H,74,75)(H2,59,63,68)(H2,61,62,67)(H2,69,70,71);;/p+1/t39?,47?,48-,49-,92?;;/m1../s1
• InChIKey: VRBYAGOFGKPEIX-HGDNVYIHSA-O
• XLogP: 3.35
• TPSA: 525.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)?

The IUPAC name of [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide) (CID 165084576) is [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide).

What is the SMILES notation for [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)?

The canonical SMILES for [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide) is O=S(=O)=O.O=S(=O)=O.[H]/N=C1\NC(=O)N([C@H]2CC(OCS(=S)CC)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)CC1C#CCNC(=O)NCCCCCOCSSC(C)(C)CCOC(=O)CCCOCCOCCNC(=O)c1ccc(C)c(-c2c3ccc(=[NH2+])cc-3oc3cc(N)ccc23)c1.

What is the InChIKey of [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)?

The InChIKey is VRBYAGOFGKPEIX-HGDNVYIHSA-O. The full InChI is InChI=1S/C56H79N8O21P3S4.2O3S/c1-5-92(89)36-80-47-32-49(83-48(47)34-81-87(72,73)85-88(74,75)84-86(69,70)71)64-33-39(52(59)63-55(64)68)11-9-21-62-54(67)61-20-7-6-8-23-78-35-90-91-56(3,4)19-25-79-50(65)12-10-24-76-27-28-77-26-22-60-53(66)38-14-13-37(2)44(29-38)51-42-17-15-40(57)30-45(42)82-46-31-41(58)16-18-43(46)51;2*1-4(2)3/h13-18,29-31,39,47-49,57H,5-8,10,12,19-28,32-36,58H2,1-4H3,(H,60,66)(H,72,73)(H,74,75)(H2,59,63,68)(H2,61,62,67)(H2,69,70,71);;/p+1/t39?,47?,48-,49-,92?;;/m1../s1.

What are the key properties of [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide)?

[6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide) has a molecular weight of 1582.61 g/mol, XLogP of 3.35, 38 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-9-[5-[2-[2-[4-[3-[5-[3-[1-[(2R,5R)-4-(ethylsulfinothioylmethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-imino-2-oxo-1,3-diazinan-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]-4-oxobutoxy]ethoxy]ethylcarbamoyl]-2-methylphenyl]xanthen-3-ylidene]azanium;bis(sulfur trioxide) is sourced from PubChem (CID 165084576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).