[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

C78H83N11O25P3+ — CID 20758533

IUPAC[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
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NC4(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCC#Cc5cn(C6CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c6[nH]c(=O)nc(N)c56)CCN(C(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)CC4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C78H82N11O25P3/c1-86(2)47-17-24-54-60(38-47)111-61-39-48(87(3)4)18-25-55(61)68(54)52-22-15-44(36-58(52)74(96)97)72(94)85-78(29-34-88(35-30-78)73(95)45-16-23-53(59(37-45)75(98)99)69-56-26-19-49(90)40-62(56)112-63-41-50(91)20-27-57(63)69)76(100)82-32-10-6-8-13-64(92)80-31-9-5-7-14-65(93)81-33-11-12-46-42-89(71-67(46)70(79)83-77(101)84-71)66-28-21-51(110-66)43-109-116(105,106)114-117(107,108)113-115(102,103)104/h15-20,22-27,36-42,51,66H,5-10,13-14,21,28-35,43H2,1-4H3,(H13-,79,80,81,82,83,84,85,90,91,92,93,94,96,97,98,99,100,101,102,103,104,105,106,107,108)/p+1
InChIKeyMCFDNOSJRXKSPP-UHFFFAOYSA-O
MW1667.50 g/mol
LogP7.85
Rot. Bonds30

About [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

[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 (PubChem CID 20758533) has the molecular formula C78H83N11O25P3+ and a molecular weight of 1667.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID20758533
Molecular FormulaC78H83N11O25P3+
Molecular Weight1667.50 g/mol
Exact Mass1666.48
IUPAC Name[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
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NC4(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCC#Cc5cn(C6CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c6[nH]c(=O)nc(N)c56)CCN(C(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)CC4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C78H82N11O25P3/c1-86(2)47-17-24-54-60(38-47)111-61-39-48(87(3)4)18-25-55(61)68(54)52-22-15-44(36-58(52)74(96)97)72(94)85-78(29-34-88(35-30-78)73(95)45-16-23-53(59(37-45)75(98)99)69-56-26-19-49(90)40-62(56)112-63-41-50(91)20-27-57(63)69)76(100)82-32-10-6-8-13-64(92)80-31-9-5-7-14-65(93)81-33-11-12-46-42-89(71-67(46)70(79)83-77(101)84-71)66-28-21-51(110-66)43-109-116(105,106)114-117(107,108)113-115(102,103)104/h15-20,22-27,36-42,51,66H,5-10,13-14,21,28-35,43H2,1-4H3,(H13-,79,80,81,82,83,84,85,90,91,92,93,94,96,97,98,99,100,101,102,103,104,105,106,107,108)/p+1
InChIKeyMCFDNOSJRXKSPP-UHFFFAOYSA-O
XLogP7.85
TPSA526.89 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001667.50
LogP ≤ 57.85
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

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-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)c1ccc2c(-c3ccc(C(=O)NC4(C(=O)NCCCCCC(=O)NCCCCCC(=O)NCC#Cc5cn(C6CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c6[nH]c(=O)nc(N)c56)CCN(C(=O)c5ccc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)c5)CC4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [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?
The InChIKey is MCFDNOSJRXKSPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C78H82N11O25P3/c1-86(2)47-17-24-54-60(38-47)111-61-39-48(87(3)4)18-25-55(61)68(54)52-22-15-44(36-58(52)74(96)97)72(94)85-78(29-34-88(35-30-78)73(95)45-16-23-53(59(37-45)75(98)99)69-56-26-19-49(90)40-62(56)112-63-41-50(91)20-27-57(63)69)76(100)82-32-10-6-8-13-64(92)80-31-9-5-7-14-65(93)81-33-11-12-46-42-89(71-67(46)70(79)83-77(101)84-71)66-28-21-51(110-66)43-109-116(105,106)114-117(107,108)113-115(102,103)104/h15-20,22-27,36-42,51,66H,5-10,13-14,21,28-35,43H2,1-4H3,(H13-,79,80,81,82,83,84,85,90,91,92,93,94,96,97,98,99,100,101,102,103,104,105,106,107,108)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 1667.50 g/mol, XLogP of 7.85, 30 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 20758533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).