4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid

C52H68N13O30P3S4 — CID 130270536

About 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid

4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid (PubChem CID 130270536) has the molecular formula C52H68N13O30P3S4 and a molecular weight of 1576.37 g/mol. Its IUPAC name is 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid
• PubChem CID: 130270536
• Molecular Formula: C52H68N13O30P3S4
• Molecular Weight: 1576.37 g/mol
• Exact Mass: 1575.23
• IUPAC Name: 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid
• SMILES: CC(C)(CCOC(=O)N(N)CCOCCOCCNC(=O)c1ccc(C(=O)O)c(-c2c3cc/c(=N/N)c(S(=O)(=O)O)c-3oc3c(S(=O)(=O)O)c(N)ccc23)c1)SSCOCCCCOC(=O)NCC#Cc1cn([C@H]2CC(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N
• InChI: InChI=1S/C52H68N13O30P3S4/c1-52(2,100-99-29-87-17-3-4-18-88-50(70)59-14-5-6-31-26-64(49(69)61-46(31)54)40-25-38(90-28-60-63-56)39(92-40)27-91-97(75,76)95-98(77,78)94-96(72,73)74)13-19-89-51(71)65(57)16-21-86-23-22-85-20-15-58-47(66)30-7-8-32(48(67)68)35(24-30)41-33-9-11-36(53)44(101(79,80)81)42(33)93-43-34(41)10-12-37(62-55)45(43)102(82,83)84/h7-12,24,26,38-40H,3-4,13-23,25,27-29,53,55,57H2,1-2H3,(H,58,66)(H,59,70)(H,67,68)(H,75,76)(H,77,78)(H2,54,61,69)(H2,72,73,74)(H,79,80,81)(H,82,83,84)/b62-37-/t38?,39-,40-/m1/s1
• InChIKey: CNSHSSYYRDQKGQ-KASRIRTJSA-N
• XLogP: 3.33
• TPSA: 662.21 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.37
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid?

The IUPAC name of 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid (CID 130270536) is 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid?

The canonical SMILES for 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid is CC(C)(CCOC(=O)N(N)CCOCCOCCNC(=O)c1ccc(C(=O)O)c(-c2c3cc/c(=N/N)c(S(=O)(=O)O)c-3oc3c(S(=O)(=O)O)c(N)ccc23)c1)SSCOCCCCOC(=O)NCC#Cc1cn([C@H]2CC(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N.

What is the InChIKey of 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid?

The InChIKey is CNSHSSYYRDQKGQ-KASRIRTJSA-N. The full InChI is InChI=1S/C52H68N13O30P3S4/c1-52(2,100-99-29-87-17-3-4-18-88-50(70)59-14-5-6-31-26-64(49(69)61-46(31)54)40-25-38(90-28-60-63-56)39(92-40)27-91-97(75,76)95-98(77,78)94-96(72,73)74)13-19-89-51(71)65(57)16-21-86-23-22-85-20-15-58-47(66)30-7-8-32(48(67)68)35(24-30)41-33-9-11-36(53)44(101(79,80)81)42(33)93-43-34(41)10-12-37(62-55)45(43)102(82,83)84/h7-12,24,26,38-40H,3-4,13-23,25,27-29,53,55,57H2,1-2H3,(H,58,66)(H,59,70)(H,67,68)(H,75,76)(H,77,78)(H2,54,61,69)(H2,72,73,74)(H,79,80,81)(H,82,83,84)/b62-37-/t38?,39-,40-/m1/s1.

What are the key properties of 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid?

4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid has a molecular weight of 1576.37 g/mol, XLogP of 3.33, 38 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[amino-[3-[4-[3-[4-amino-1-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]butoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]-2-[(6Z)-3-amino-6-hydrazinylidene-4,5-disulfoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 130270536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).