1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C93H93N6O24PS — CID 87180538

IUPAC1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccccc1C(c1ccccc1)(c1ccccc1OC)[C@]1(n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@H](C(O)OP(=O)(OC(O)[C@H]2O[C@](n3cc(C)c(=O)[nH]c3=O)(C(c3ccccc3)(c3ccccc3OC)c3ccccc3OC)C[C@@H]2O)SC(O)[C@H]2O[C@](n3cc(C)c(=O)[nH]c3=O)(C(c3ccccc3)(c3ccccc3OC)c3ccccc3OC)C[C@@H]2O)O1
InChIInChI=1S/C93H93N6O24PS/c1-55-52-97(85(109)94-79(55)103)88(91(58-31-13-10-14-32-58,61-37-19-25-43-70(61)113-4)62-38-20-26-44-71(62)114-5)49-67(100)76(119-88)82(106)122-124(112,123-83(107)77-68(101)50-89(120-77,98-53-56(2)80(104)95-86(98)110)92(59-33-15-11-16-34-59,63-39-21-27-45-72(63)115-6)64-40-22-28-46-73(64)116-7)125-84(108)78-69(102)51-90(121-78,99-54-57(3)81(105)96-87(99)111)93(60-35-17-12-18-36-60,65-41-23-29-47-74(65)117-8)66-42-24-30-48-75(66)118-9/h10-48,52-54,67-69,76-78,82-84,100-102,106-108H,49-51H2,1-9H3,(H,94,103,109)(H,95,104,110)(H,96,105,111)/t67-,68-,69-,76-,77-,78-,82?,83?,84?,88-,89-,90-,124?/m0/s1
InChIKeyPHJARKWPQQXVSD-JABAOKDWSA-N
MW1741.83 g/mol
LogP8.96
Rot. Bonds30

About 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 87180538) has the molecular formula C93H93N6O24PS and a molecular weight of 1741.83 g/mol. Its IUPAC name is 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID87180538
Molecular FormulaC93H93N6O24PS
Molecular Weight1741.83 g/mol
Exact Mass1740.57
IUPAC Name1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccccc1C(c1ccccc1)(c1ccccc1OC)[C@]1(n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@H](C(O)OP(=O)(OC(O)[C@H]2O[C@](n3cc(C)c(=O)[nH]c3=O)(C(c3ccccc3)(c3ccccc3OC)c3ccccc3OC)C[C@@H]2O)SC(O)[C@H]2O[C@](n3cc(C)c(=O)[nH]c3=O)(C(c3ccccc3)(c3ccccc3OC)c3ccccc3OC)C[C@@H]2O)O1
InChIInChI=1S/C93H93N6O24PS/c1-55-52-97(85(109)94-79(55)103)88(91(58-31-13-10-14-32-58,61-37-19-25-43-70(61)113-4)62-38-20-26-44-71(62)114-5)49-67(100)76(119-88)82(106)122-124(112,123-83(107)77-68(101)50-89(120-77,98-53-56(2)80(104)95-86(98)110)92(59-33-15-11-16-34-59,63-39-21-27-45-72(63)115-6)64-40-22-28-46-73(64)116-7)125-84(108)78-69(102)51-90(121-78,99-54-57(3)81(105)96-87(99)111)93(60-35-17-12-18-36-60,65-41-23-29-47-74(65)117-8)66-42-24-30-48-75(66)118-9/h10-48,52-54,67-69,76-78,82-84,100-102,106-108H,49-51H2,1-9H3,(H,94,103,109)(H,95,104,110)(H,96,105,111)/t67-,68-,69-,76-,77-,78-,82?,83?,84?,88-,89-,90-,124?/m0/s1
InChIKeyPHJARKWPQQXVSD-JABAOKDWSA-N
XLogP8.96
TPSA404.56 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001741.83
LogP ≤ 58.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 87180538) is 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccccc1C(c1ccccc1)(c1ccccc1OC)[C@]1(n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@H](C(O)OP(=O)(OC(O)[C@H]2O[C@](n3cc(C)c(=O)[nH]c3=O)(C(c3ccccc3)(c3ccccc3OC)c3ccccc3OC)C[C@@H]2O)SC(O)[C@H]2O[C@](n3cc(C)c(=O)[nH]c3=O)(C(c3ccccc3)(c3ccccc3OC)c3ccccc3OC)C[C@@H]2O)O1.
What is the InChIKey of 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is PHJARKWPQQXVSD-JABAOKDWSA-N. The full InChI is InChI=1S/C93H93N6O24PS/c1-55-52-97(85(109)94-79(55)103)88(91(58-31-13-10-14-32-58,61-37-19-25-43-70(61)113-4)62-38-20-26-44-71(62)114-5)49-67(100)76(119-88)82(106)122-124(112,123-83(107)77-68(101)50-89(120-77,98-53-56(2)80(104)95-86(98)110)92(59-33-15-11-16-34-59,63-39-21-27-45-72(63)115-6)64-40-22-28-46-73(64)116-7)125-84(108)78-69(102)51-90(121-78,99-54-57(3)81(105)96-87(99)111)93(60-35-17-12-18-36-60,65-41-23-29-47-74(65)117-8)66-42-24-30-48-75(66)118-9/h10-48,52-54,67-69,76-78,82-84,100-102,106-108H,49-51H2,1-9H3,(H,94,103,109)(H,95,104,110)(H,96,105,111)/t67-,68-,69-,76-,77-,78-,82?,83?,84?,88-,89-,90-,124?/m0/s1.
What are the key properties of 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1741.83 g/mol, XLogP of 8.96, 30 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5S)-2-[bis(2-methoxyphenyl)-phenylmethyl]-5-[[[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-[[(2S,3S,5S)-5-[bis(2-methoxyphenyl)-phenylmethyl]-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]sulfanylphosphoryl]oxy-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 87180538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).