[9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium

C61H62N9O24P4+ — CID 25052699

IUPAC[9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium
SMILESC[N+](C)=c1ccc2c(-c3ccc(C(=O)Nc4cccc5cc6ccc(=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)O)O8)c8ncnc(N)c78)c-6oc45)cc3C(=O)O)c3ccc(O)cc3oc-2c1
InChIInChI=1S/C61H61N9O24P4/c1-69(2)38-14-18-42-48(28-38)90-49-29-39(71)15-19-43(49)55(42)41-17-12-36(27-44(41)61(77)78)60(76)68-46-10-6-8-34-26-35-13-20-47(72)45(56(35)91-57(34)46)30-65-52(75)22-21-51(74)63-24-5-3-4-11-50(73)64-25-7-9-37-31-70(59-54(37)58(62)66-33-67-59)53-23-16-40(89-53)32-88-96(82,83)93-98(86,87)94-97(84,85)92-95(79,80)81/h6,8,10,12-15,17-20,26-29,31,33,40,53H,3-5,11,16,21-25,30,32H2,1-2H3,(H12,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+1/t40-,53+/m0/s1
InChIKeyXUAAFHRVQNJJBM-FAMOVDSYSA-O
MW1429.10 g/mol
LogP6.81
Rot. Bonds26

About [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium

[9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium (PubChem CID 25052699) has the molecular formula C61H62N9O24P4+ and a molecular weight of 1429.10 g/mol. Its IUPAC name is [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium
PubChem CID25052699
Molecular FormulaC61H62N9O24P4+
Molecular Weight1429.10 g/mol
Exact Mass1428.29
IUPAC Name[9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium
SMILESC[N+](C)=c1ccc2c(-c3ccc(C(=O)Nc4cccc5cc6ccc(=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)O)O8)c8ncnc(N)c78)c-6oc45)cc3C(=O)O)c3ccc(O)cc3oc-2c1
InChIInChI=1S/C61H61N9O24P4/c1-69(2)38-14-18-42-48(28-38)90-49-29-39(71)15-19-43(49)55(42)41-17-12-36(27-44(41)61(77)78)60(76)68-46-10-6-8-34-26-35-13-20-47(72)45(56(35)91-57(34)46)30-65-52(75)22-21-51(74)63-24-5-3-4-11-50(73)64-25-7-9-37-31-70(59-54(37)58(62)66-33-67-59)53-23-16-40(89-53)32-88-96(82,83)93-98(86,87)94-97(84,85)92-95(79,80)81/h6,8,10,12-15,17-20,26-29,31,33,40,53H,3-5,11,16,21-25,30,32H2,1-2H3,(H12,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+1/t40-,53+/m0/s1
InChIKeyXUAAFHRVQNJJBM-FAMOVDSYSA-O
XLogP6.81
TPSA492.60 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001429.10
LogP ≤ 56.81
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58932123
5-[4-[2-[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]ethynyl]phenyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 101337546
4-[3-[4-[(1S)-1-[[4-amino-7-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 44595381
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
5-[[6-[[(E)-3-[1-[(1R,4R)-3-hydroxy-4-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]cyclopentyl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]amino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 167320726
[9-[2-[3-[4-[3-[[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]propyl]piperazin-1-yl]propylcarbamoyl]-4-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 25197218
[[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487839
[[(2S,5R)-5-[4-amino-5-[3-[(4-formylbenzoyl)amino]prop-1-ynyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487847
[9-[2-carboxy-5-[3-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 10124069
2-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]-5-[3-[1-[(2R,3R,5S)-3-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyl]benzoic acid
CID 121487691
2-[6-[[3-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid
CID 157068079
[9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 132577458

Frequently Asked Questions

What is the IUPAC name of [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium (CID 25052699) is [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium is C[N+](C)=c1ccc2c(-c3ccc(C(=O)Nc4cccc5cc6ccc(=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)O)O8)c8ncnc(N)c78)c-6oc45)cc3C(=O)O)c3ccc(O)cc3oc-2c1.
What is the InChIKey of [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium?
The InChIKey is XUAAFHRVQNJJBM-FAMOVDSYSA-O. The full InChI is InChI=1S/C61H61N9O24P4/c1-69(2)38-14-18-42-48(28-38)90-49-29-39(71)15-19-43(49)55(42)41-17-12-36(27-44(41)61(77)78)60(76)68-46-10-6-8-34-26-35-13-20-47(72)45(56(35)91-57(34)46)30-65-52(75)22-21-51(74)63-24-5-3-4-11-50(73)64-25-7-9-37-31-70(59-54(37)58(62)66-33-67-59)53-23-16-40(89-53)32-88-96(82,83)93-98(86,87)94-97(84,85)92-95(79,80)81/h6,8,10,12-15,17-20,26-29,31,33,40,53H,3-5,11,16,21-25,30,32H2,1-2H3,(H12,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+1/t40-,53+/m0/s1.
What are the key properties of [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium?
[9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium has a molecular weight of 1429.10 g/mol, XLogP of 6.81, 26 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[[5-[[[4-[[6-[3-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]methyl]-6-oxoxanthen-4-yl]carbamoyl]-2-carboxyphenyl]-6-hydroxyxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 25052699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).