1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione

C32H43N2O9PSi — CID 162409609

IUPAC1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione
SMILESCCOP(=O)(C[C@H]1CO[C@H]2[C@@H](O1)[C@H](n1ccc(=O)[nH]c1=O)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC
InChIInChI=1S/C32H43N2O9PSi/c1-6-39-44(37,40-7-2)22-23-20-38-28-26(43-30(29(28)42-23)34-19-18-27(35)33-31(34)36)21-41-45(32(3,4)5,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-19,23,26,28-30H,6-7,20-22H2,1-5H3,(H,33,35,36)/t23-,26-,28-,29-,30-/m1/s1
InChIKeyIZQGKVVYPJLHHR-FVPKACAFSA-N
MW658.76 g/mol
LogP3.43
Rot. Bonds12

About 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione

1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione (PubChem CID 162409609) has the molecular formula C32H43N2O9PSi and a molecular weight of 658.76 g/mol. Its IUPAC name is 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione
PubChem CID162409609
Molecular FormulaC32H43N2O9PSi
Molecular Weight658.76 g/mol
Exact Mass658.25
IUPAC Name1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione
SMILESCCOP(=O)(C[C@H]1CO[C@H]2[C@@H](O1)[C@H](n1ccc(=O)[nH]c1=O)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC
InChIInChI=1S/C32H43N2O9PSi/c1-6-39-44(37,40-7-2)22-23-20-38-28-26(43-30(29(28)42-23)34-19-18-27(35)33-31(34)36)21-41-45(32(3,4)5,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-19,23,26,28-30H,6-7,20-22H2,1-5H3,(H,33,35,36)/t23-,26-,28-,29-,30-/m1/s1
InChIKeyIZQGKVVYPJLHHR-FVPKACAFSA-N
XLogP3.43
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.76
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-3-diethoxyphosphorylprop-2-enoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162406848
diethyl 2-[(2R,3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
CID 10817500
1-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 68699521
S-[[(2S,3S,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]methyl] ethanethioate
CID 10721488
1-[(1R,3R,4R,6S,7S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-6-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 45140036
1-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 68905731
1-[(2R,3S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-4-(4-hydroxybutylamino)oxolan-2-yl]pyrimidine-2,4-dione
CID 21040862
1-[(3aR,4R,6R,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(2-nitrophenyl)methoxy]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]pyrimidine-2,4-dione
CID 11734981
[(2R,3R,4R,5S)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 11585039
[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-benzoylcarbamate
CID 134930197
1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14161815
tert-butyl-[[(2R,5R)-5-(diethoxyphosphorylmethoxy)oxolan-2-yl]methoxy]-diphenylsilane
CID 59795858

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione (CID 162409609) is 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione is CCOP(=O)(C[C@H]1CO[C@H]2[C@@H](O1)[C@H](n1ccc(=O)[nH]c1=O)O[C@@H]2CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC.
What is the InChIKey of 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione?
The InChIKey is IZQGKVVYPJLHHR-FVPKACAFSA-N. The full InChI is InChI=1S/C32H43N2O9PSi/c1-6-39-44(37,40-7-2)22-23-20-38-28-26(43-30(29(28)42-23)34-19-18-27(35)33-31(34)36)21-41-45(32(3,4)5,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-19,23,26,28-30H,6-7,20-22H2,1-5H3,(H,33,35,36)/t23-,26-,28-,29-,30-/m1/s1.
What are the key properties of 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione?
1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione has a molecular weight of 658.76 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4aR,5R,7R,7aR)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(diethoxyphosphorylmethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]dioxin-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 162409609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).