[9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C49H55N7O20P3+ — CID 44594090

IUPAC[9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCC#Cc4ccc(C(OCc5cn([C@H]6C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)nc5N)C(C)(C)C)c([N+](=O)[O-])c4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C49H54N7O20P3/c1-49(2,3)44(71-25-29-24-55(48(61)52-45(29)50)42-23-38(57)41(74-42)26-72-78(67,68)76-79(69,70)75-77(64,65)66)33-14-10-27(19-37(33)56(62)63)9-8-18-51-46(58)28-11-15-32(47(59)60)36(20-28)43-34-16-12-30(53(4)5)21-39(34)73-40-22-31(54(6)7)13-17-35(40)43/h10-17,19-22,24,38,41-42,44,57H,18,23,25-26H2,1-7H3,(H7-,50,51,52,58,59,60,61,64,65,66,67,68,69,70)/p+1/t38-,41+,42+,44?/m0/s1
InChIKeyFFPMVWNBIBQABZ-ZPOCXPDCSA-O
MW1154.93 g/mol
LogP5.12
Rot. Bonds18

About [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 44594090) has the molecular formula C49H55N7O20P3+ and a molecular weight of 1154.93 g/mol. Its IUPAC name is [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID44594090
Molecular FormulaC49H55N7O20P3+
Molecular Weight1154.93 g/mol
Exact Mass1154.27
IUPAC Name[9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(=O)NCC#Cc4ccc(C(OCc5cn([C@H]6C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)nc5N)C(C)(C)C)c([N+](=O)[O-])c4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C49H54N7O20P3/c1-49(2,3)44(71-25-29-24-55(48(61)52-45(29)50)42-23-38(57)41(74-42)26-72-78(67,68)76-79(69,70)75-77(64,65)66)33-14-10-27(19-37(33)56(62)63)9-8-18-51-46(58)28-11-15-32(47(59)60)36(20-28)43-34-16-12-30(53(4)5)21-39(34)73-40-22-31(54(6)7)13-17-35(40)43/h10-17,19-22,24,38,41-42,44,57H,18,23,25-26H2,1-7H3,(H7-,50,51,52,58,59,60,61,64,65,66,67,68,69,70)/p+1/t38-,41+,42+,44?/m0/s1
InChIKeyFFPMVWNBIBQABZ-ZPOCXPDCSA-O
XLogP5.12
TPSA388.35 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001154.93
LogP ≤ 55.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

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
[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
4-[3-[4-[(1S)-1-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]ethyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 159687178
[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
[[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159358870
[[(2R,5R)-5-[4-amino-5-[[(1R)-2-methyl-1-[2-nitro-4-(5-oxohex-1-ynyl)phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 161144512
4-[3-[4-[[[2-amino-3-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2-dihydropyrimidin-6-ylidene]amino]methyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-[3-(dimethylamino)-6-ethyliminoxanthen-9-yl]benzoate
CID 158865277
[4-[5-[4-[(1S)-1-[[4-amino-7-[(2R,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]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate
CID 158060795
[4-[5-[4-[(1S)-1-[[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]methoxy]-2-methylpropyl]-3-nitrophenyl]pent-4-ynoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)phenyl] formate
CID 59189529
[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
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
[9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 132509911

Frequently Asked Questions

What is the IUPAC name of [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 44594090) is [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(=O)NCC#Cc4ccc(C(OCc5cn([C@H]6C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c(=O)nc5N)C(C)(C)C)c([N+](=O)[O-])c4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is FFPMVWNBIBQABZ-ZPOCXPDCSA-O. The full InChI is InChI=1S/C49H54N7O20P3/c1-49(2,3)44(71-25-29-24-55(48(61)52-45(29)50)42-23-38(57)41(74-42)26-72-78(67,68)76-79(69,70)75-77(64,65)66)33-14-10-27(19-37(33)56(62)63)9-8-18-51-46(58)28-11-15-32(47(59)60)36(20-28)43-34-16-12-30(53(4)5)21-39(34)73-40-22-31(54(6)7)13-17-35(40)43/h10-17,19-22,24,38,41-42,44,57H,18,23,25-26H2,1-7H3,(H7-,50,51,52,58,59,60,61,64,65,66,67,68,69,70)/p+1/t38-,41+,42+,44?/m0/s1.
What are the key properties of [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1154.93 g/mol, XLogP of 5.12, 18 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[5-[3-[4-[1-[[4-amino-1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-3-nitrophenyl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 44594090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).