1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione

C28H24N2O5 — CID 14161815

IUPAC1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C3OC32)c(=O)[nH]1
InChIInChI=1S/C28H24N2O5/c31-23-16-17-30(27(32)29-23)26-25-24(35-25)22(34-26)18-33-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26H,18H2,(H,29,31,32)
InChIKeyLASYVDMYFAPCBP-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.21
Rot. Bonds7

About 1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione

1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione (PubChem CID 14161815) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
PubChem CID14161815
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn(C2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C3OC32)c(=O)[nH]1
InChIInChI=1S/C28H24N2O5/c31-23-16-17-30(27(32)29-23)26-25-24(35-25)22(34-26)18-33-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26H,18H2,(H,29,31,32)
InChIKeyLASYVDMYFAPCBP-UHFFFAOYSA-N
XLogP3.21
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163284979
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 12718291
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 99653129
1-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-sulfanyl-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]pyrimidine-2,4-dione
CID 11433676
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14161827
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 100941507
1-[(2S,5S)-4-fluoro-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157548
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione (CID 14161815) is 1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione is O=c1ccn(C2OC(COC(c3ccccc3)(c3ccccc3)c3ccccc3)C3OC32)c(=O)[nH]1.
What is the InChIKey of 1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LASYVDMYFAPCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c31-23-16-17-30(27(32)29-23)26-25-24(35-25)22(34-26)18-33-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-17,22,24-26H,18H2,(H,29,31,32).
What are the key properties of 1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione has a molecular weight of 468.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 14161815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).