[[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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

C73H88N14O32P6-6 — CID 158090867

IUPAC[[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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
SMILESNCCCCCC(=O)NCCCCCC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c2ncnc(N)c12.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
InChIInChI=1S/C47H52N7O19P3.C26H42N7O13P3/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;27-13-5-1-3-9-21(34)29-14-6-2-4-10-22(35)30-15-7-8-19-16-33(26-24(19)25(28)31-18-32-26)23-12-11-20(44-23)17-43-48(39,40)46-49(41,42)45-47(36,37)38/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);16,18,20,23H,1-6,9-15,17,27H2,(H,29,34)(H,30,35)(H,39,40)(H,41,42)(H2,28,31,32)(H2,36,37,38)/p-6/t32-,41+;20-,23+/m00/s1
InChIKeyFOBUIPSOBOXALS-FWXOZHBJSA-H
MW1859.42 g/mol
LogP3.36
Rot. Bonds44

About [[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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

[[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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 158090867) has the molecular formula C73H88N14O32P6-6 and a molecular weight of 1859.42 g/mol. Its IUPAC name is [[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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.

Molecular Properties

Compound Name[[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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 CID158090867
Molecular FormulaC73H88N14O32P6-6
Molecular Weight1859.42 g/mol
Exact Mass1858.41
IUPAC Name[[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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
SMILESNCCCCCC(=O)NCCCCCC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c2ncnc(N)c12.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
InChIInChI=1S/C47H52N7O19P3.C26H42N7O13P3/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;27-13-5-1-3-9-21(34)29-14-6-2-4-10-22(35)30-15-7-8-19-16-33(26-24(19)25(28)31-18-32-26)23-12-11-20(44-23)17-43-48(39,40)46-49(41,42)45-47(36,37)38/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);16,18,20,23H,1-6,9-15,17,27H2,(H,29,34)(H,30,35)(H,39,40)(H,41,42)(H2,28,31,32)(H2,36,37,38)/p-6/t32-,41+;20-,23+/m00/s1
InChIKeyFOBUIPSOBOXALS-FWXOZHBJSA-H
XLogP3.36
TPSA727.80 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds44
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001859.42
LogP ≤ 53.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

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-aminohexanoylamino)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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?
The IUPAC name of [[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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 (CID 158090867) is [[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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.
What is the SMILES notation for [[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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?
The canonical SMILES for [[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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 is NCCCCCC(=O)NCCCCCC(=O)NCC#Cc1cn([C@H]2CC[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)O2)c2ncnc(N)c12.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-aminohexanoylamino)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?
The InChIKey is FOBUIPSOBOXALS-FWXOZHBJSA-H. The full InChI is InChI=1S/C47H52N7O19P3.C26H42N7O13P3/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;27-13-5-1-3-9-21(34)29-14-6-2-4-10-22(35)30-15-7-8-19-16-33(26-24(19)25(28)31-18-32-26)23-12-11-20(44-23)17-43-48(39,40)46-49(41,42)45-47(36,37)38/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);16,18,20,23H,1-6,9-15,17,27H2,(H,29,34)(H,30,35)(H,39,40)(H,41,42)(H2,28,31,32)(H2,36,37,38)/p-6/t32-,41+;20-,23+/m00/s1.
What are the key properties of [[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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?
[[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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 1859.42 g/mol, XLogP of 3.36, 44 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)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 is sourced from PubChem (CID 158090867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).