[9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C63H60N7O23P4+ — CID 58932127

IUPAC[9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
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+1/t38-,53+/m0/s1
InChIKeyZIKCRVQDCQNDCV-AZHJSWSJSA-O
MW1407.09 g/mol
LogP9.71
Rot. Bonds22

About [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 58932127) has the molecular formula C63H60N7O23P4+ and a molecular weight of 1407.09 g/mol. Its IUPAC name is [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID58932127
Molecular FormulaC63H60N7O23P4+
Molecular Weight1407.09 g/mol
Exact Mass1406.27
IUPAC Name[9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
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+1/t38-,53+/m0/s1
InChIKeyZIKCRVQDCQNDCV-AZHJSWSJSA-O
XLogP9.71
TPSA434.84 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001407.09
LogP ≤ 59.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

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 [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

4-[4-[[4-[3-[4-amino-7-[(2R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]butanoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
CID 159374446
4-[4-[[4-[3-[4-amino-7-[(2R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
CID 159634924
4-[2-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]ethylcarbamoyl]-2-(9,17-diethyl-7,7,19,19-tetramethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoic acid
CID 161231875
4-[4-[[4-[3-[4-amino-7-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-4-oxobutoxy]methyldisulfanyl]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
CID 165082907
4-[4-[[3-[2-[2-[2-[3-[4-amino-1-[(2R,4R,5R)-4-[(1R)-1-azido-1-fluoroethoxy]-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-b]pyridin-3-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]butanoyl]-2-[9-ethyl-7,7,19,19-tetramethyl-17-(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
CID 167608760
4-[3-[4-Amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 18336770
[9-[5-[3-[4-Amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 18336771
4-[4-[[4-[[9-[5-[3-[4-Amino-7-[[5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylcarbamoyl]-2-carboxyphenyl]-6-hydroxy-3-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]sulfanyl-2-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-13-yl)-3,5,6-tris[4-(dimethylamino)phenyl]benzoic acid
CID 18724041
5-[[4-[[6-[3-[2-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-(3-amino-6-iminoxanthen-9-yl)benzoic acid
CID 20758515
[9-[4-[[4-[[6-[3-[4-Amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 20758532
[9-[4-[[4-[[6-[[6-[3-[4-amino-7-[5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-1-[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidin-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 20758533
4-[3-[4-[1-[[9-[(2R,4R,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 57624195

Frequently Asked Questions

What is the IUPAC name of [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 58932127) is [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium 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 [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is ZIKCRVQDCQNDCV-AZHJSWSJSA-O. 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+1/t38-,53+/m0/s1.
What are the key properties of [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1407.09 g/mol, XLogP of 9.71, 22 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[[5-[5-[4-amino-7-[(2R,5S)-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(methoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]pent-4-ynyl]-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 58932127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).