2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)

C63H89N12O27P3S2 — CID 118705724

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine) (PubChem CID 118705724) has the molecular formula C63H89N12O27P3S2 and a molecular weight of 1603.52 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine).

Molecular Properties

• Compound Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)
• PubChem CID: 118705724
• Molecular Formula: C63H89N12O27P3S2
• Molecular Weight: 1603.52 g/mol
• Exact Mass: 1602.46
• IUPAC Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)
• SMILES: CCN(CC)CC.CCN(CC)CC.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCNC(=O)COc5ccc(CCCONc6ccn([C@@H]7O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]7O)c(=O)n6)cc5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C51H59N10O27P3S2.2C6H15N/c52-36-15-13-33-41(34-14-16-37(53)47(93(79,80)81)45(34)86-44(33)46(36)92(76,77)78)32-12-9-29(24-35(32)50(66)67)48(65)55-19-3-1-2-4-21-60-25-30(57-59-60)17-20-54-40(62)27-82-31-10-7-28(8-11-31)6-5-23-83-58-39-18-22-61(51(68)56-39)49-43(64)42(63)38(85-49)26-84-90(72,73)88-91(74,75)87-89(69,70)71;2*1-4-7(5-2)6-3/h7-16,18,22,24-25,38,42-43,49,52,63-64H,1-6,17,19-21,23,26-27,53H2,(H,54,62)(H,55,65)(H,66,67)(H,72,73)(H,74,75)(H,56,58,68)(H2,69,70,71)(H,76,77,78)(H,79,80,81);2*4-6H2,1-3H3/b52-36+;;/t38-,42-,43-,49-;;/m1../s1
• InChIKey: CYHLQEIGNQACKC-SJCPTAAVSA-N
• XLogP: 4.97
• TPSA: 579.33 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.52
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)?

The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine) (CID 118705724) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine).

What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)?

The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCn4cc(CCNC(=O)COc5ccc(CCCONc6ccn([C@@H]7O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]7O)c(=O)n6)cc5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)?

The InChIKey is CYHLQEIGNQACKC-SJCPTAAVSA-N. The full InChI is InChI=1S/C51H59N10O27P3S2.2C6H15N/c52-36-15-13-33-41(34-14-16-37(53)47(93(79,80)81)45(34)86-44(33)46(36)92(76,77)78)32-12-9-29(24-35(32)50(66)67)48(65)55-19-3-1-2-4-21-60-25-30(57-59-60)17-20-54-40(62)27-82-31-10-7-28(8-11-31)6-5-23-83-58-39-18-22-61(51(68)56-39)49-43(64)42(63)38(85-49)26-84-90(72,73)88-91(74,75)87-89(69,70)71;2*1-4-7(5-2)6-3/h7-16,18,22,24-25,38,42-43,49,52,63-64H,1-6,17,19-21,23,26-27,53H2,(H,54,62)(H,55,65)(H,66,67)(H,72,73)(H,74,75)(H,56,58,68)(H2,69,70,71)(H,76,77,78)(H,79,80,81);2*4-6H2,1-3H3/b52-36+;;/t38-,42-,43-,49-;;/m1../s1.

What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine)?

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine) has a molecular weight of 1603.52 g/mol, XLogP of 4.97, 38 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[6-[4-[2-[[2-[4-[3-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]oxypropyl]phenoxy]acetyl]amino]ethyl]triazol-1-yl]hexylcarbamoyl]benzoic acid;bis(N,N-diethylethanamine) is sourced from PubChem (CID 118705724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).