[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate

C78H74N11O16P — CID 155643417

IUPAC[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate
SMILES[C-]#[N+]CCOP(=O)(OC[C@]12C[C@H]1[C@@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@H](n1cnc3c(=O)[nH]c(NC(=O)C(C)C)nc31)O2)O[C@H]1[C@H]2OC[C@]1(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C78H74N11O16P/c1-48(2)69(90)86-74-85-68-62(71(92)87-74)83-47-89(68)72-63(102-78(51-21-15-10-16-22-51,54-27-35-58(96-6)36-28-54)55-29-37-59(97-7)38-30-55)60-41-75(60,103-72)44-101-106(93,100-40-39-79-3)105-65-64-73(88-46-82-61-66(80-45-81-67(61)88)84-70(91)49-17-11-8-12-18-49)104-76(65,42-98-64)43-99-77(50-19-13-9-14-20-50,52-23-31-56(94-4)32-24-52)53-25-33-57(95-5)34-26-53/h8-38,45-48,60,63-65,72-73H,39-44H2,1-2,4-7H3,(H,80,81,84,91)(H2,85,86,87,90,92)/t60-,63+,64+,65-,72+,73+,75+,76+,106?/m0/s1
InChIKeyYWFSOWWSKVCNTD-UROYPSCFSA-N
MW1452.48 g/mol
LogP11.63
Rot. Bonds29

About [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate

[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate (PubChem CID 155643417) has the molecular formula C78H74N11O16P and a molecular weight of 1452.48 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate.

Molecular Properties

Compound Name[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate
PubChem CID155643417
Molecular FormulaC78H74N11O16P
Molecular Weight1452.48 g/mol
Exact Mass1451.51
IUPAC Name[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate
SMILES[C-]#[N+]CCOP(=O)(OC[C@]12C[C@H]1[C@@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@H](n1cnc3c(=O)[nH]c(NC(=O)C(C)C)nc31)O2)O[C@H]1[C@H]2OC[C@]1(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIInChI=1S/C78H74N11O16P/c1-48(2)69(90)86-74-85-68-62(71(92)87-74)83-47-89(68)72-63(102-78(51-21-15-10-16-22-51,54-27-35-58(96-6)36-28-54)55-29-37-59(97-7)38-30-55)60-41-75(60,103-72)44-101-106(93,100-40-39-79-3)105-65-64-73(88-46-82-61-66(80-45-81-67(61)88)84-70(91)49-17-11-8-12-18-49)104-76(65,42-98-64)43-99-77(50-19-13-9-14-20-50,52-23-31-56(94-4)32-24-52)53-25-33-57(95-5)34-26-53/h8-38,45-48,60,63-65,72-73H,39-44H2,1-2,4-7H3,(H,80,81,84,91)(H2,85,86,87,90,92)/t60-,63+,64+,65-,72+,73+,75+,76+,106?/m0/s1
InChIKeyYWFSOWWSKVCNTD-UROYPSCFSA-N
XLogP11.63
TPSA297.56 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.48
LogP ≤ 511.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate?
The IUPAC name of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate (CID 155643417) is [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate.
What is the SMILES notation for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate?
The canonical SMILES for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate is [C-]#[N+]CCOP(=O)(OC[C@]12C[C@H]1[C@@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@H](n1cnc3c(=O)[nH]c(NC(=O)C(C)C)nc31)O2)O[C@H]1[C@H]2OC[C@]1(COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)O[C@H]2n1cnc2c(NC(=O)c3ccccc3)ncnc21.
What is the InChIKey of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate?
The InChIKey is YWFSOWWSKVCNTD-UROYPSCFSA-N. The full InChI is InChI=1S/C78H74N11O16P/c1-48(2)69(90)86-74-85-68-62(71(92)87-74)83-47-89(68)72-63(102-78(51-21-15-10-16-22-51,54-27-35-58(96-6)36-28-54)55-29-37-59(97-7)38-30-55)60-41-75(60,103-72)44-101-106(93,100-40-39-79-3)105-65-64-73(88-46-82-61-66(80-45-81-67(61)88)84-70(91)49-17-11-8-12-18-49)104-76(65,42-98-64)43-99-77(50-19-13-9-14-20-50,52-23-31-56(94-4)32-24-52)53-25-33-57(95-5)34-26-53/h8-38,45-48,60,63-65,72-73H,39-44H2,1-2,4-7H3,(H,80,81,84,91)(H2,85,86,87,90,92)/t60-,63+,64+,65-,72+,73+,75+,76+,106?/m0/s1.
What are the key properties of [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate?
[(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate has a molecular weight of 1452.48 g/mol, XLogP of 11.63, 29 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,7S)-3-(6-benzamidopurin-9-yl)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl] [(1S,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-2-oxabicyclo[3.1.0]hexan-1-yl]methyl 2-isocyanoethyl phosphate is sourced from PubChem (CID 155643417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).