[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

C57H75N8O15P2SSi2+ — CID 162693723

IUPAC[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1ccc2c(=O)n(CCCOC(=O)c3ccccc3)cnc21
InChIInChI=1S/C57H74N8O15P2SSi2/c1-56(2,3)84(8,9)79-45-41(33-66)75-53(64-29-25-40-48(64)61-36-62(52(40)68)27-19-30-72-55(69)38-22-16-13-17-23-38)46(45)78-82(83,73-31-26-58-7)74-34-42-44(77-81(70)71)47(80-85(10,11)57(4,5)6)54(76-42)65-32-39-24-18-28-63(49-43(39)50(65)60-35-59-49)51(67)37-20-14-12-15-21-37/h12-17,20-23,25,29,32,35-36,41-42,44-47,53-54,66H,18-19,24,26-28,30-31,33-34H2,1-6,8-11H3/p+1/t41-,42-,44-,45-,46-,47-,53-,54-,82?/m1/s1
InChIKeyYLDAYLUVOFOIOP-RQAPMVNVSA-O
MW1262.45 g/mol
LogP9.65
Rot. Bonds23

About [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 162693723) has the molecular formula C57H75N8O15P2SSi2+ and a molecular weight of 1262.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID162693723
Molecular FormulaC57H75N8O15P2SSi2+
Molecular Weight1262.45 g/mol
Exact Mass1261.41
IUPAC Name[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1ccc2c(=O)n(CCCOC(=O)c3ccccc3)cnc21
InChIInChI=1S/C57H74N8O15P2SSi2/c1-56(2,3)84(8,9)79-45-41(33-66)75-53(64-29-25-40-48(64)61-36-62(52(40)68)27-19-30-72-55(69)38-22-16-13-17-23-38)46(45)78-82(83,73-31-26-58-7)74-34-42-44(77-81(70)71)47(80-85(10,11)57(4,5)6)54(76-42)65-32-39-24-18-28-63(49-43(39)50(65)60-35-59-49)51(67)37-20-14-12-15-21-37/h12-17,20-23,25,29,32,35-36,41-42,44-47,53-54,66H,18-19,24,26-28,30-31,33-34H2,1-6,8-11H3/p+1/t41-,42-,44-,45-,46-,47-,53-,54-,82?/m1/s1
InChIKeyYLDAYLUVOFOIOP-RQAPMVNVSA-O
XLogP9.65
TPSA252.87 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms85
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.45
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 162693723) is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc3c4c(ncnc42)N(C(=O)c2ccccc2)CCC3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1ccc2c(=O)n(CCCOC(=O)c3ccccc3)cnc21.
What is the InChIKey of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is YLDAYLUVOFOIOP-RQAPMVNVSA-O. The full InChI is InChI=1S/C57H74N8O15P2SSi2/c1-56(2,3)84(8,9)79-45-41(33-66)75-53(64-29-25-40-48(64)61-36-62(52(40)68)27-19-30-72-55(69)38-22-16-13-17-23-38)46(45)78-82(83,73-31-26-58-7)74-34-42-44(77-81(70)71)47(80-85(10,11)57(4,5)6)54(76-42)65-32-39-24-18-28-63(49-43(39)50(65)60-35-59-49)51(67)37-20-14-12-15-21-37/h12-17,20-23,25,29,32,35-36,41-42,44-47,53-54,66H,18-19,24,26-28,30-31,33-34H2,1-6,8-11H3/p+1/t41-,42-,44-,45-,46-,47-,53-,54-,82?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1262.45 g/mol, XLogP of 9.65, 23 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-2-[3-(3-benzoyloxypropyl)-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(9-benzoyl-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-3-yl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 162693723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).