[[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C51H50N7O15P3-2 — CID 159571001

IUPAC[[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESCN(c1ccccc1)c1ccc2c(-c3ccccc3CN3CCC(C(=O)Cc4[nH]c(=O)nc5c4ncn5[C@H]4CC(O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O4)CC3)c3cc/c(=[N+](/C)c4ccccc4)cc-3oc2c1
InChIInChI=1S/C51H52N7O15P3/c1-55(34-12-5-3-6-13-34)36-17-19-39-44(25-36)70-45-26-37(56(2)35-14-7-4-8-15-35)18-20-40(45)48(39)38-16-10-9-11-33(38)29-57-23-21-32(22-24-57)42(59)27-41-49-50(54-51(61)53-41)58(31-52-49)47-28-43(60)46(71-47)30-69-75(65,66)73-76(67,68)72-74(62,63)64/h3-20,25-26,31-32,43,46-47,60H,21-24,27-30H2,1-2H3,(H4-,53,54,61,62,63,64,65,66,67,68)/p-2/t43?,46-,47-/m1/s1
InChIKeyMHUVUEWQXDHLOK-UGMOLWRDSA-L
MW1093.92 g/mol
LogP5.26
Rot. Bonds17

About [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 159571001) has the molecular formula C51H50N7O15P3-2 and a molecular weight of 1093.92 g/mol. Its IUPAC name is [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID159571001
Molecular FormulaC51H50N7O15P3-2
Molecular Weight1093.92 g/mol
Exact Mass1093.26
IUPAC Name[[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESCN(c1ccccc1)c1ccc2c(-c3ccccc3CN3CCC(C(=O)Cc4[nH]c(=O)nc5c4ncn5[C@H]4CC(O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O4)CC3)c3cc/c(=[N+](/C)c4ccccc4)cc-3oc2c1
InChIInChI=1S/C51H52N7O15P3/c1-55(34-12-5-3-6-13-34)36-17-19-39-44(25-36)70-45-26-37(56(2)35-14-7-4-8-15-35)18-20-40(45)48(39)38-16-10-9-11-33(38)29-57-23-21-32(22-24-57)42(59)27-41-49-50(54-51(61)53-41)58(31-52-49)47-28-43(60)46(71-47)30-69-75(65,66)73-76(67,68)72-74(62,63)64/h3-20,25-26,31-32,43,46-47,60H,21-24,27-30H2,1-2H3,(H4-,53,54,61,62,63,64,65,66,67,68)/p-2/t43?,46-,47-/m1/s1
InChIKeyMHUVUEWQXDHLOK-UGMOLWRDSA-L
XLogP5.26
TPSA301.04 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.92
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 159571001) is [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is CN(c1ccccc1)c1ccc2c(-c3ccccc3CN3CCC(C(=O)Cc4[nH]c(=O)nc5c4ncn5[C@H]4CC(O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O4)CC3)c3cc/c(=[N+](/C)c4ccccc4)cc-3oc2c1.
What is the InChIKey of [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is MHUVUEWQXDHLOK-UGMOLWRDSA-L. The full InChI is InChI=1S/C51H52N7O15P3/c1-55(34-12-5-3-6-13-34)36-17-19-39-44(25-36)70-45-26-37(56(2)35-14-7-4-8-15-35)18-20-40(45)48(39)38-16-10-9-11-33(38)29-57-23-21-32(22-24-57)42(59)27-41-49-50(54-51(61)53-41)58(31-52-49)47-28-43(60)46(71-47)30-69-75(65,66)73-76(67,68)72-74(62,63)64/h3-20,25-26,31-32,43,46-47,60H,21-24,27-30H2,1-2H3,(H4-,53,54,61,62,63,64,65,66,67,68)/p-2/t43?,46-,47-/m1/s1.
What are the key properties of [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
[[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 1093.92 g/mol, XLogP of 5.26, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,5R)-3-hydroxy-5-[6-[2-[1-[[2-[3-(N-methylanilino)-6-[methyl(phenyl)azaniumylidene]xanthen-9-yl]phenyl]methyl]piperidin-4-yl]-2-oxoethyl]-2-oxo-1H-purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 159571001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).