[[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C47H49N7O19P3-3 — CID 58932128

IUPAC[[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1c(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)cn2[C@H]1CC[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1
InChIInChI=1S/C47H52N7O19P3/c48-44-42-29(25-54(45(42)53-27-52-44)41-18-14-32(70-41)26-69-75(65,66)73-76(67,68)72-74(62,63)64)8-7-21-50-40(58)10-3-1-5-19-49-39(57)9-4-2-6-20-51-46(59)28-11-15-33(36(22-28)47(60)61)43-34-16-12-30(55)23-37(34)71-38-24-31(56)13-17-35(38)43/h11-13,15-17,22-25,27,32,41,55H,1-6,9-10,14,18-21,26H2,(H,49,57)(H,50,58)(H,51,59)(H,60,61)(H,65,66)(H,67,68)(H2,48,52,53)(H2,62,63,64)/p-3/t32-,41+/m0/s1
InChIKeyXZUIHBBCFSABHZ-ANPIQPAYSA-K
MW1108.86 g/mol
LogP3.56
Rot. Bonds24

About [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

[[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 58932128) has the molecular formula C47H49N7O19P3-3 and a molecular weight of 1108.86 g/mol. Its IUPAC name is [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
PubChem CID58932128
Molecular FormulaC47H49N7O19P3-3
Molecular Weight1108.86 g/mol
Exact Mass1108.23
IUPAC Name[[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
SMILESNc1ncnc2c1c(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)cn2[C@H]1CC[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1
InChIInChI=1S/C47H52N7O19P3/c48-44-42-29(25-54(45(42)53-27-52-44)41-18-14-32(70-41)26-69-75(65,66)73-76(67,68)72-74(62,63)64)8-7-21-50-40(58)10-3-1-5-19-49-39(57)9-4-2-6-20-51-46(59)28-11-15-33(36(22-28)47(60)61)43-34-16-12-30(55)23-37(34)71-38-24-31(56)13-17-35(38)43/h11-13,15-17,22-25,27,32,41,55H,1-6,9-10,14,18-21,26H2,(H,49,57)(H,50,58)(H,51,59)(H,60,61)(H,65,66)(H,67,68)(H2,48,52,53)(H2,62,63,64)/p-3/t32-,41+/m0/s1
InChIKeyXZUIHBBCFSABHZ-ANPIQPAYSA-K
XLogP3.56
TPSA409.31 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.86
LogP ≤ 53.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

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': 'triple_bond', 'substructure': 'N/A'}

Analyze [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-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 [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The IUPAC name of [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 58932128) is [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.
What is the SMILES notation for [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The canonical SMILES for [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is Nc1ncnc2c1c(C#CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)c1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)cn2[C@H]1CC[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O1.
What is the InChIKey of [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
The InChIKey is XZUIHBBCFSABHZ-ANPIQPAYSA-K. The full InChI is InChI=1S/C47H52N7O19P3/c48-44-42-29(25-54(45(42)53-27-52-44)41-18-14-32(70-41)26-69-75(65,66)73-76(67,68)72-74(62,63)64)8-7-21-50-40(58)10-3-1-5-19-49-39(57)9-4-2-6-20-51-46(59)28-11-15-33(36(22-28)47(60)61)43-34-16-12-30(55)23-37(34)71-38-24-31(56)13-17-35(38)43/h11-13,15-17,22-25,27,32,41,55H,1-6,9-10,14,18-21,26H2,(H,49,57)(H,50,58)(H,51,59)(H,60,61)(H,65,66)(H,67,68)(H2,48,52,53)(H2,62,63,64)/p-3/t32-,41+/m0/s1.
What are the key properties of [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?
[[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 1108.86 g/mol, XLogP of 3.56, 24 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,5R)-5-[4-amino-5-[3-[6-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoylamino]hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 58932128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).