[6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium

C52H68N8O30P3S6+ — CID 163750116

About [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium

[6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium (PubChem CID 163750116) has the molecular formula C52H68N8O30P3S6+ and a molecular weight of 1570.47 g/mol. Its IUPAC name is [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium.

Molecular Properties

• Compound Name: [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium
• PubChem CID: 163750116
• Molecular Formula: C52H68N8O30P3S6+
• Molecular Weight: 1570.47 g/mol
• Exact Mass: 1569.16
• IUPAC Name: [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium
• SMILES: CSSCOC1C[C@H](n2cc(C#CNC(=O)OCCCCOCSSC(C)(C)CCOC(=O)NCCOCCOCCNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=[NH2+])c(S(=O)(=O)O)c-5oc5c(S(=O)(=O)O)c(N)ccc45)c3)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C52H67N8O30P3S6/c1-52(2,97-96-28-82-17-4-5-18-83-50(65)57-14-12-31-26-60(49(64)59-46(31)55)40-25-38(85-29-95-94-3)39(87-40)27-86-92(70,71)90-93(72,73)89-91(67,68)69)13-19-84-51(66)58-16-21-81-23-22-80-20-15-56-47(61)30-6-7-32(48(62)63)35(24-30)41-33-8-10-36(53)44(98(74,75)76)42(33)88-43-34(41)9-11-37(54)45(43)99(77,78)79/h6-11,24,26,38-40,53H,4-5,13,15-23,25,27-29,54H2,1-3H3,(H,56,61)(H,57,65)(H,58,66)(H,62,63)(H,70,71)(H,72,73)(H2,55,59,64)(H2,67,68,69)(H,74,75,76)(H,77,78,79)/p+1/t38?,39-,40-/m1/s1
• InChIKey: LPGNLTZSJRWKTI-LLOXYGKWSA-O
• XLogP: 3.29
• TPSA: 583.43 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.47
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	13
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': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium?

The IUPAC name of [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium (CID 163750116) is [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium.

What is the SMILES notation for [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium?

The canonical SMILES for [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium is CSSCOC1C[C@H](n2cc(C#CNC(=O)OCCCCOCSSC(C)(C)CCOC(=O)NCCOCCOCCNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=[NH2+])c(S(=O)(=O)O)c-5oc5c(S(=O)(=O)O)c(N)ccc45)c3)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium?

The InChIKey is LPGNLTZSJRWKTI-LLOXYGKWSA-O. The full InChI is InChI=1S/C52H67N8O30P3S6/c1-52(2,97-96-28-82-17-4-5-18-83-50(65)57-14-12-31-26-60(49(64)59-46(31)55)40-25-38(85-29-95-94-3)39(87-40)27-86-92(70,71)90-93(72,73)89-91(67,68)69)13-19-84-51(66)58-16-21-81-23-22-80-20-15-56-47(61)30-6-7-32(48(62)63)35(24-30)41-33-8-10-36(53)44(98(74,75)76)42(33)88-43-34(41)9-11-37(54)45(43)99(77,78)79/h6-11,24,26,38-40,53H,4-5,13,15-23,25,27-29,54H2,1-3H3,(H,56,61)(H,57,65)(H,58,66)(H,62,63)(H,70,71)(H,72,73)(H2,55,59,64)(H2,67,68,69)(H,74,75,76)(H,77,78,79)/p+1/t38?,39-,40-/m1/s1.

What are the key properties of [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium?

[6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium has a molecular weight of 1570.47 g/mol, XLogP of 3.29, 38 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-9-[5-[2-[2-[2-[[3-[4-[2-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(methyldisulfanyl)methoxy]oxolan-2-yl]-2-oxopyrimidin-5-yl]ethynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-4,5-disulfoxanthen-3-ylidene]azanium is sourced from PubChem (CID 163750116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).