[6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium

C57H75N5O30P3S6+ — CID 167535586

About [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium

[6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium (PubChem CID 167535586) has the molecular formula C57H75N5O30P3S6+ and a molecular weight of 1595.56 g/mol. Its IUPAC name is [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium.

Molecular Properties

• Compound Name: [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium
• PubChem CID: 167535586
• Molecular Formula: C57H75N5O30P3S6+
• Molecular Weight: 1595.56 g/mol
• Exact Mass: 1594.20
• IUPAC Name: [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium
• SMILES: [H]/N=C1\NC(=O)C([C@H]2C[C@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1C#CCCC(=O)OCCCCOCSSC(C)(C)CCOC(=O)NCCOCCOCCCC(=O)c1ccc(C(=O)O)c(-c2c3cc/c(=[NH+]\C)c(S(=O)(=O)O)c-3oc3c(S(=O)(=O)O)c(N)ccc23)c1
• InChI: InChI=1S/C57H74N5O30P3S6/c1-57(2,98-97-32-84-21-7-8-23-85-47(64)12-6-5-10-35-29-40(54(65)62-53(35)59)44-30-45(87-33-99(4)96)46(89-44)31-88-94(72,73)92-95(74,75)91-93(69,70)71)19-24-86-56(68)61-20-25-83-27-26-82-22-9-11-43(63)34-13-14-36(55(66)67)39(28-34)48-37-15-17-41(58)51(100(76,77)78)49(37)90-50-38(48)16-18-42(60-3)52(50)101(79,80)81/h13-18,28-29,40,44-46H,6-9,11-12,19-27,30-33,58H2,1-4H3,(H,61,68)(H,66,67)(H,72,73)(H,74,75)(H2,59,62,65)(H2,69,70,71)(H,76,77,78)(H,79,80,81)/p+1/b60-42+/t40?,44-,45+,46-,99?/m1/s1
• InChIKey: ANBZEQYZYZUHDS-WJOOREMMSA-O
• XLogP: 4.15
• TPSA: 539.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	12
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-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium?

The IUPAC name of [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium (CID 167535586) is [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium.

What is the SMILES notation for [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium?

The canonical SMILES for [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium is [H]/N=C1\NC(=O)C([C@H]2C[C@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C=C1C#CCCC(=O)OCCCCOCSSC(C)(C)CCOC(=O)NCCOCCOCCCC(=O)c1ccc(C(=O)O)c(-c2c3cc/c(=[NH+]\C)c(S(=O)(=O)O)c-3oc3c(S(=O)(=O)O)c(N)ccc23)c1.

What is the InChIKey of [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium?

The InChIKey is ANBZEQYZYZUHDS-WJOOREMMSA-O. The full InChI is InChI=1S/C57H74N5O30P3S6/c1-57(2,98-97-32-84-21-7-8-23-85-47(64)12-6-5-10-35-29-40(54(65)62-53(35)59)44-30-45(87-33-99(4)96)46(89-44)31-88-94(72,73)92-95(74,75)91-93(69,70)71)19-24-86-56(68)61-20-25-83-27-26-82-22-9-11-43(63)34-13-14-36(55(66)67)39(28-34)48-37-15-17-41(58)51(100(76,77)78)49(37)90-50-38(48)16-18-42(60-3)52(50)101(79,80)81/h13-18,28-29,40,44-46H,6-9,11-12,19-27,30-33,58H2,1-4H3,(H,61,68)(H,66,67)(H,72,73)(H,74,75)(H2,59,62,65)(H2,69,70,71)(H,76,77,78)(H,79,80,81)/p+1/b60-42+/t40?,44-,45+,46-,99?/m1/s1.

What are the key properties of [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium?

[6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium has a molecular weight of 1595.56 g/mol, XLogP of 4.15, 40 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-9-[2-carboxy-5-[4-[2-[2-[[3-[4-[5-[3-[(2R,4S,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(methylsulfinothioylmethoxy)oxolan-2-yl]-6-imino-2-oxo-3H-pyridin-5-yl]pent-4-ynoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]butanoyl]phenyl]-4,5-disulfoxanthen-3-ylidene]-methylazanium is sourced from PubChem (CID 167535586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).