4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate

C103H134N12O34P3- — CID 176812623

About 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate

4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate (PubChem CID 176812623) has the molecular formula C103H134N12O34P3- and a molecular weight of 2177.18 g/mol. Its IUPAC name is 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
• PubChem CID: 176812623
• Molecular Formula: C103H134N12O34P3-
• Molecular Weight: 2177.18 g/mol
• Exact Mass: 2175.83
• IUPAC Name: 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
• SMILES: C=CCOCOC1C[C@H](n2cc(/C=C/CNC(=O)COC(COc3cccc(C(=O)NCCCCCNC(=O)COC(COc4cccc(C(=O)NCCCCCNC(=O)COC(COc5cccc(C(=O)NCCCCCNC(=O)CCCOc6ccc(C(=O)[O-])c(-c7c8cc(C)/c(=N/CC)cc-8oc8cc(NCC)c(C)cc78)c6)c5)OCC=C)c4)OCC=C)c3)OCC=C)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C103H135N12O34P3/c1-9-46-133-68-144-87-59-93(147-88(87)61-145-151(129,130)149-152(131,132)148-150(126,127)128)115-60-74(98(104)114-103(115)125)32-27-45-110-92(119)64-143-96(137-49-12-4)67-140-77-35-26-31-73(55-77)101(122)113-44-23-17-20-41-109-91(118)63-142-95(136-48-11-3)66-139-76-34-25-30-72(54-76)100(121)112-43-22-16-19-40-108-90(117)62-141-94(135-47-10-2)65-138-75-33-24-29-71(53-75)99(120)111-42-21-15-18-39-107-89(116)36-28-50-134-78-37-38-79(102(123)124)80(56-78)97-81-51-69(7)83(105-13-5)57-85(81)146-86-58-84(106-14-6)70(8)52-82(86)97/h9-12,24-27,29-35,37-38,51-58,60,87-88,93-96,105H,1-4,13-23,28,36,39-50,59,61-68H2,5-8H3,(H,107,116)(H,108,117)(H,109,118)(H,110,119)(H,111,120)(H,112,121)(H,113,122)(H,123,124)(H,129,130)(H,131,132)(H2,104,114,125)(H2,126,127,128)/p-1/b32-27+,106-84+/t87?,88-,93-,94?,95?,96?/m1/s1
• InChIKey: VCBOYBHIWVIAKB-ATGZRTPGSA-M
• XLogP: 9.76
• TPSA: 622.08 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 74
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2177.18
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate?

The IUPAC name of 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate (CID 176812623) is 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate.

What is the SMILES notation for 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate?

The canonical SMILES for 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate is C=CCOCOC1C[C@H](n2cc(/C=C/CNC(=O)COC(COc3cccc(C(=O)NCCCCCNC(=O)COC(COc4cccc(C(=O)NCCCCCNC(=O)COC(COc5cccc(C(=O)NCCCCCNC(=O)CCCOc6ccc(C(=O)[O-])c(-c7c8cc(C)/c(=N/CC)cc-8oc8cc(NCC)c(C)cc78)c6)c5)OCC=C)c4)OCC=C)c3)OCC=C)c(N)nc2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate?

The InChIKey is VCBOYBHIWVIAKB-ATGZRTPGSA-M. The full InChI is InChI=1S/C103H135N12O34P3/c1-9-46-133-68-144-87-59-93(147-88(87)61-145-151(129,130)149-152(131,132)148-150(126,127)128)115-60-74(98(104)114-103(115)125)32-27-45-110-92(119)64-143-96(137-49-12-4)67-140-77-35-26-31-73(55-77)101(122)113-44-23-17-20-41-109-91(118)63-142-95(136-48-11-3)66-139-76-34-25-30-72(54-76)100(121)112-43-22-16-19-40-108-90(117)62-141-94(135-47-10-2)65-138-75-33-24-29-71(53-75)99(120)111-42-21-15-18-39-107-89(116)36-28-50-134-78-37-38-79(102(123)124)80(56-78)97-81-51-69(7)83(105-13-5)57-85(81)146-86-58-84(106-14-6)70(8)52-82(86)97/h9-12,24-27,29-35,37-38,51-58,60,87-88,93-96,105H,1-4,13-23,28,36,39-50,59,61-68H2,5-8H3,(H,107,116)(H,108,117)(H,109,118)(H,110,119)(H,111,120)(H,112,121)(H,113,122)(H,123,124)(H,129,130)(H,131,132)(H2,104,114,125)(H2,126,127,128)/p-1/b32-27+,106-84+/t87?,88-,93-,94?,95?,96?/m1/s1.

What are the key properties of 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate?

4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate has a molecular weight of 2177.18 g/mol, XLogP of 9.76, 74 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[3-[2-[2-[5-[[3-[2-[2-[5-[[3-[2-[2-[[(E)-3-[4-amino-1-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-(prop-2-enoxymethoxy)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enyl]amino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-2-oxoethoxy]-2-prop-2-enoxyethoxy]benzoyl]amino]pentylamino]-4-oxobutoxy]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate is sourced from PubChem (CID 176812623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).