1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C42H43N7O10 — CID 102055749

IUPAC1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc([C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)nn2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H43N7O10/c1-24-20-47(40(53)43-38(24)51)35-18-32(49-22-31(45-46-49)37-33(50)19-36(59-37)48-21-25(2)39(52)44-41(48)54)34(58-35)23-57-42(26-8-6-5-7-9-26,27-10-14-29(55-3)15-11-27)28-12-16-30(56-4)17-13-28/h5-17,20-22,32-37,50H,18-19,23H2,1-4H3,(H,43,51,53)(H,44,52,54)/t32-,33-,34+,35+,36+,37+/m0/s1
InChIKeyUHIGSPLPVJQINY-SOTIRQLOSA-N
MW805.85 g/mol
LogP3.17
Rot. Bonds12

About 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 102055749) has the molecular formula C42H43N7O10 and a molecular weight of 805.85 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID102055749
Molecular FormulaC42H43N7O10
Molecular Weight805.85 g/mol
Exact Mass805.31
IUPAC Name1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc([C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)nn2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H43N7O10/c1-24-20-47(40(53)43-38(24)51)35-18-32(49-22-31(45-46-49)37-33(50)19-36(59-37)48-21-25(2)39(52)44-41(48)54)34(58-35)23-57-42(26-8-6-5-7-9-26,27-10-14-29(55-3)15-11-27)28-12-16-30(56-4)17-13-28/h5-17,20-22,32-37,50H,18-19,23H2,1-4H3,(H,43,51,53)(H,44,52,54)/t32-,33-,34+,35+,36+,37+/m0/s1
InChIKeyUHIGSPLPVJQINY-SOTIRQLOSA-N
XLogP3.17
TPSA206.81 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.85
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
1-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 172642391
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11274485
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate
CID 10898094
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-(dimethylamino)pyrimidine-2,4-dione
CID 57332429
5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 20778049
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
CID 14444365

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 102055749) is 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2n2cc([C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)nn2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is UHIGSPLPVJQINY-SOTIRQLOSA-N. The full InChI is InChI=1S/C42H43N7O10/c1-24-20-47(40(53)43-38(24)51)35-18-32(49-22-31(45-46-49)37-33(50)19-36(59-37)48-21-25(2)39(52)44-41(48)54)34(58-35)23-57-42(26-8-6-5-7-9-26,27-10-14-29(55-3)15-11-27)28-12-16-30(56-4)17-13-28/h5-17,20-22,32-37,50H,18-19,23H2,1-4H3,(H,43,51,53)(H,44,52,54)/t32-,33-,34+,35+,36+,37+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 805.85 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[4-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102055749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).