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

C63H56N7O23P4-3 — CID 58932126

IUPAC[[(2S,5R)-5-[4-amino-5-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1CC[C@H](n2cc(C#CCCCc3c4oc5c(CNC(=O)c6ccc(-c7c8ccc(=[N+](C)C)cc-8oc8cc(N(C)C)ccc78)c(C(=O)O)c6)c(O)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c3c(N)ncnc32)O1
InChIInChI=1S/C63H59N7O23P4/c1-68(2)36-16-20-43-51(28-36)89-52-29-37(69(3)4)17-21-44(52)55(43)40-19-15-34(27-47(40)63(76)77)61(73)65-30-48-50(72)25-23-46-56(39-12-9-10-13-41(39)62(74)75)45-22-24-49(71)42(57(45)90-58(46)48)14-8-6-7-11-35-31-70(60-54(35)59(64)66-33-67-60)53-26-18-38(88-53)32-87-95(80,81)92-97(84,85)93-96(82,83)91-94(78,79)86-5/h9-10,12-13,15-17,19-25,27-29,31,33,38,53H,6,8,14,18,26,30,32H2,1-5H3,(H9-,64,65,66,67,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p-3/t38-,53+/m0/s1
InChIKeyZIKCRVQDCQNDCV-AZHJSWSJSA-K
MW1403.06 g/mol
LogP7.18
Rot. Bonds22

About [[(2S,5R)-5-[4-amino-5-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-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-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 58932126) has the molecular formula C63H56N7O23P4-3 and a molecular weight of 1403.06 g/mol. Its IUPAC name is [[(2S,5R)-5-[4-amino-5-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-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-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID58932126
Molecular FormulaC63H56N7O23P4-3
Molecular Weight1403.06 g/mol
Exact Mass1402.24
IUPAC Name[[(2S,5R)-5-[4-amino-5-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1CC[C@H](n2cc(C#CCCCc3c4oc5c(CNC(=O)c6ccc(-c7c8ccc(=[N+](C)C)cc-8oc8cc(N(C)C)ccc78)c(C(=O)O)c6)c(O)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c3c(N)ncnc32)O1
InChIInChI=1S/C63H59N7O23P4/c1-68(2)36-16-20-43-51(28-36)89-52-29-37(69(3)4)17-21-44(52)55(43)40-19-15-34(27-47(40)63(76)77)61(73)65-30-48-50(72)25-23-46-56(39-12-9-10-13-41(39)62(74)75)45-22-24-49(71)42(57(45)90-58(46)48)14-8-6-7-11-35-31-70(60-54(35)59(64)66-33-67-60)53-26-18-38(88-53)32-87-95(80,81)92-97(84,85)93-96(82,83)91-94(78,79)86-5/h9-10,12-13,15-17,19-25,27-29,31,33,38,53H,6,8,14,18,26,30,32H2,1-5H3,(H9-,64,65,66,67,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p-3/t38-,53+/m0/s1
InChIKeyZIKCRVQDCQNDCV-AZHJSWSJSA-K
XLogP7.18
TPSA446.16 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001403.06
LogP ≤ 57.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[(2S,5R)-5-[4-amino-5-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-[4-amino-5-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-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-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate (CID 58932126) is [[(2S,5R)-5-[4-amino-5-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-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-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-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-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate is COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1CC[C@H](n2cc(C#CCCCc3c4oc5c(CNC(=O)c6ccc(-c7c8ccc(=[N+](C)C)cc-8oc8cc(N(C)C)ccc78)c(C(=O)O)c6)c(O)ccc5c(-c5ccccc5C(=O)O)c-4ccc3=O)c3c(N)ncnc32)O1.
What is the InChIKey of [[(2S,5R)-5-[4-amino-5-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl] [[methoxy(oxido)phosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is ZIKCRVQDCQNDCV-AZHJSWSJSA-K. The full InChI is InChI=1S/C63H59N7O23P4/c1-68(2)36-16-20-43-51(28-36)89-52-29-37(69(3)4)17-21-44(52)55(43)40-19-15-34(27-47(40)63(76)77)61(73)65-30-48-50(72)25-23-46-56(39-12-9-10-13-41(39)62(74)75)45-22-24-49(71)42(57(45)90-58(46)48)14-8-6-7-11-35-31-70(60-54(35)59(64)66-33-67-60)53-26-18-38(88-53)32-87-95(80,81)92-97(84,85)93-96(82,83)91-94(78,79)86-5/h9-10,12-13,15-17,19-25,27-29,31,33,38,53H,6,8,14,18,26,30,32H2,1-5H3,(H9-,64,65,66,67,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p-3/t38-,53+/m0/s1.
What are the key properties of [[(2S,5R)-5-[4-amino-5-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-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-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-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 1403.06 g/mol, XLogP of 7.18, 22 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-[4-amino-5-[5-[5-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoyl]amino]methyl]-9-(2-carboxyphenyl)-6-hydroxy-3-oxoxanthen-4-yl]pent-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 58932126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).