[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

C72H72N10O23P3+ — CID 20758532

IUPAC[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
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NC4(C(=O)NCCCCCC(=O)NCC#Cc5cn(C6CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c6ncnc(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/C72H71N10O23P3/c1-79(2)43-13-20-50-56(33-43)102-57-34-44(80(3)4)14-21-51(57)63(50)48-18-11-40(31-54(48)69(88)89)67(86)78-72(25-29-81(30-26-72)68(87)41-12-19-49(55(32-41)70(90)91)64-52-22-15-45(83)35-58(52)103-59-36-46(84)16-23-53(59)64)71(92)75-27-7-5-6-10-60(85)74-28-8-9-42-37-82(66-62(42)65(73)76-39-77-66)61-24-17-47(101-61)38-100-107(96,97)105-108(98,99)104-106(93,94)95/h11-16,18-23,31-37,39,47,61H,5-7,10,17,24-30,38H2,1-4H3,(H11-,73,74,75,76,77,78,83,84,85,86,88,89,90,91,92,93,94,95,96,97,98,99)/p+1
InChIKeyZQPFCMIYDJICMI-UHFFFAOYSA-O
MW1538.34 g/mol
LogP7.88
Rot. Bonds24

About [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

[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 (PubChem CID 20758532) has the molecular formula C72H72N10O23P3+ and a molecular weight of 1538.34 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID20758532
Molecular FormulaC72H72N10O23P3+
Molecular Weight1538.34 g/mol
Exact Mass1537.40
IUPAC Name[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
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NC4(C(=O)NCCCCCC(=O)NCC#Cc5cn(C6CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c6ncnc(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/C72H71N10O23P3/c1-79(2)43-13-20-50-56(33-43)102-57-34-44(80(3)4)14-21-51(57)63(50)48-18-11-40(31-54(48)69(88)89)67(86)78-72(25-29-81(30-26-72)68(87)41-12-19-49(55(32-41)70(90)91)64-52-22-15-45(83)35-58(52)103-59-36-46(84)16-23-53(59)64)71(92)75-27-7-5-6-10-60(85)74-28-8-9-42-37-82(66-62(42)65(73)76-39-77-66)61-24-17-47(101-61)38-100-107(96,97)105-108(98,99)104-106(93,94)95/h11-16,18-23,31-37,39,47,61H,5-7,10,17,24-30,38H2,1-4H3,(H11-,73,74,75,76,77,78,83,84,85,86,88,89,90,91,92,93,94,95,96,97,98,99)/p+1
InChIKeyZQPFCMIYDJICMI-UHFFFAOYSA-O
XLogP7.88
TPSA477.82 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001538.34
LogP ≤ 57.88
H-Bond Donors ≤ 511
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-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)c1ccc2c(-c3ccc(C(=O)NC4(C(=O)NCCCCCC(=O)NCC#Cc5cn(C6CCC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O6)c6ncnc(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-[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?
The InChIKey is ZQPFCMIYDJICMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H71N10O23P3/c1-79(2)43-13-20-50-56(33-43)102-57-34-44(80(3)4)14-21-51(57)63(50)48-18-11-40(31-54(48)69(88)89)67(86)78-72(25-29-81(30-26-72)68(87)41-12-19-49(55(32-41)70(90)91)64-52-22-15-45(83)35-58(52)103-59-36-46(84)16-23-53(59)64)71(92)75-27-7-5-6-10-60(85)74-28-8-9-42-37-82(66-62(42)65(73)76-39-77-66)61-24-17-47(101-61)38-100-107(96,97)105-108(98,99)104-106(93,94)95/h11-16,18-23,31-37,39,47,61H,5-7,10,17,24-30,38H2,1-4H3,(H11-,73,74,75,76,77,78,83,84,85,86,88,89,90,91,92,93,94,95,96,97,98,99)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 1538.34 g/mol, XLogP of 7.88, 24 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 20758532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).