[[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate

C65H66N10O24P4-4 — CID 59027781

About [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate

[[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 59027781) has the molecular formula C65H66N10O24P4-4 and a molecular weight of 1495.18 g/mol. Its IUPAC name is [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 59027781
• Molecular Formula: C65H66N10O24P4-4
• Molecular Weight: 1495.18 g/mol
• Exact Mass: 1494.32
• IUPAC Name: [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: CC/N=c1/ccc2c(-c3ccc(C(=O)NCc4c(O)ccc5cc6ccc(=O)c(CNC(=O)CCC(=O)NCCCCCC(=O)NCC#Cc7cn([C@H]8CC[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC)O8)c8ncnc(N)c78)c-6oc45)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1
• InChI: InChI=1S/C65H70N10O24P4/c1-5-67-41-15-19-45-52(30-41)95-53-31-42(74(2)3)16-20-46(53)59(45)44-18-12-39(29-47(44)65(82)83)64(81)71-33-49-51(77)22-14-38-28-37-13-21-50(76)48(60(37)96-61(38)49)32-70-56(80)24-23-55(79)68-26-8-6-7-11-54(78)69-27-9-10-40-34-75(63-58(40)62(66)72-36-73-63)57-25-17-43(94-57)35-93-101(86,87)98-103(90,91)99-102(88,89)97-100(84,85)92-4/h12-16,18-22,28-31,34,36,43,57,77H,5-8,11,17,23-27,32-33,35H2,1-4H3,(H,68,79)(H,69,78)(H,70,80)(H,71,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,66,72,73)/p-4/b67-41-/t43-,57+/m0/s1
• InChIKey: MIIKYOGPNYAQPY-KIYRMBBRSA-J
• XLogP: 5.57
• TPSA: 505.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1495.18
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate (CID 59027781) is [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate is CC/N=c1/ccc2c(-c3ccc(C(=O)NCc4c(O)ccc5cc6ccc(=O)c(CNC(=O)CCC(=O)NCCCCCC(=O)NCC#Cc7cn([C@H]8CC[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC)O8)c8ncnc(N)c78)c-6oc45)cc3C(=O)O)c3ccc(N(C)C)cc3oc-2c1.

What is the InChIKey of [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is MIIKYOGPNYAQPY-KIYRMBBRSA-J. The full InChI is InChI=1S/C65H70N10O24P4/c1-5-67-41-15-19-45-52(30-41)95-53-31-42(74(2)3)16-20-46(53)59(45)44-18-12-39(29-47(44)65(82)83)64(81)71-33-49-51(77)22-14-38-28-37-13-21-50(76)48(60(37)96-61(38)49)32-70-56(80)24-23-55(79)68-26-8-6-7-11-54(78)69-27-9-10-40-34-75(63-58(40)62(66)72-36-73-63)57-25-17-43(94-57)35-93-101(86,87)98-103(90,91)99-102(88,89)97-100(84,85)92-4/h12-16,18-22,28-31,34,36,43,57,77H,5-8,11,17,23-27,32-33,35H2,1-4H3,(H,68,79)(H,69,78)(H,70,80)(H,71,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,66,72,73)/p-4/b67-41-/t43-,57+/m0/s1.

What are the key properties of [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?

[[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 1495.18 g/mol, XLogP of 5.57, 30 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,5R)-5-[4-amino-5-[3-[6-[[4-[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-4-yl]methylamino]-4-oxobutanoyl]amino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 59027781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).