[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate

C29H42N7O20P3 — CID 118753809

IUPAC[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
SMILESCC(C)(C)OC(=O)NCCCc1cc(C(=O)O)c[n+]([C@H]2O[C@@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C29H42N7O20P3/c1-29(2,3)54-28(42)31-6-4-5-14-7-15(27(40)41)9-35(8-14)25-21(39)19(37)16(52-25)10-50-58(46,47)56-59(48,49)51-11-17-20(38)22(55-57(43,44)45)26(53-17)36-13-34-18-23(30)32-12-33-24(18)36/h7-9,12-13,16-17,19-22,25-26,37-39H,4-6,10-11H2,1-3H3,(H7-,30,31,32,33,40,41,42,43,44,45,46,47,48,49)/t16-,17+,19-,20+,21-,22+,25-,26+/m0/s1
InChIKeyYEYQRAVVZSWIML-QXEJWKDJSA-N
MW901.61 g/mol
LogP-1.47
Rot. Bonds17

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate (PubChem CID 118753809) has the molecular formula C29H42N7O20P3 and a molecular weight of 901.61 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
PubChem CID118753809
Molecular FormulaC29H42N7O20P3
Molecular Weight901.61 g/mol
Exact Mass901.17
IUPAC Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
SMILESCC(C)(C)OC(=O)NCCCc1cc(C(=O)O)c[n+]([C@H]2O[C@@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C29H42N7O20P3/c1-29(2,3)54-28(42)31-6-4-5-14-7-15(27(40)41)9-35(8-14)25-21(39)19(37)16(52-25)10-50-58(46,47)56-59(48,49)51-11-17-20(38)22(55-57(43,44)45)26(53-17)36-13-34-18-23(30)32-12-33-24(18)36/h7-9,12-13,16-17,19-22,25-26,37-39H,4-6,10-11H2,1-3H3,(H7-,30,31,32,33,40,41,42,43,44,45,46,47,48,49)/t16-,17+,19-,20+,21-,22+,25-,26+/m0/s1
InChIKeyYEYQRAVVZSWIML-QXEJWKDJSA-N
XLogP-1.47
TPSA400.16 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.61
LogP ≤ 5-1.47
H-Bond Donors ≤ 59
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate (CID 118753809) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate is CC(C)(C)OC(=O)NCCCc1cc(C(=O)O)c[n+]([C@H]2O[C@@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?
The InChIKey is YEYQRAVVZSWIML-QXEJWKDJSA-N. The full InChI is InChI=1S/C29H42N7O20P3/c1-29(2,3)54-28(42)31-6-4-5-14-7-15(27(40)41)9-35(8-14)25-21(39)19(37)16(52-25)10-50-58(46,47)56-59(48,49)51-11-17-20(38)22(55-57(43,44)45)26(53-17)36-13-34-18-23(30)32-12-33-24(18)36/h7-9,12-13,16-17,19-22,25-26,37-39H,4-6,10-11H2,1-3H3,(H7-,30,31,32,33,40,41,42,43,44,45,46,47,48,49)/t16-,17+,19-,20+,21-,22+,25-,26+/m0/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate?
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate has a molecular weight of 901.61 g/mol, XLogP of -1.47, 17 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2S,3R,4S,5S)-5-[3-carboxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate is sourced from PubChem (CID 118753809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).