(4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione

C45H57N3O5Si2 — CID 177387642

IUPAC(4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCN1C[C@H]2N([C@H]3C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)C(=O)NC(=O)[C@@]2(C)C1
InChIInChI=1S/C45H57N3O5Si2/c1-43(2,3)54(33-21-13-9-14-22-33,34-23-15-10-16-24-34)51-31-38-37(29-40(52-38)48-39-30-47(8)32-45(39,7)41(49)46-42(48)50)53-55(44(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,37-40H,29-32H2,1-8H3,(H,46,49,50)/t37-,38+,39+,40+,45-/m0/s1
InChIKeyHWWDNLAHILGLKF-UQOQHENXSA-N
MW776.14 g/mol
LogP5.50
Rot. Bonds10

About (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione

(4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 177387642) has the molecular formula C45H57N3O5Si2 and a molecular weight of 776.14 g/mol. Its IUPAC name is (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID177387642
Molecular FormulaC45H57N3O5Si2
Molecular Weight776.14 g/mol
Exact Mass775.38
IUPAC Name(4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCN1C[C@H]2N([C@H]3C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)C(=O)NC(=O)[C@@]2(C)C1
InChIInChI=1S/C45H57N3O5Si2/c1-43(2,3)54(33-21-13-9-14-22-33,34-23-15-10-16-24-34)51-31-38-37(29-40(52-38)48-39-30-47(8)32-45(39,7)41(49)46-42(48)50)53-55(44(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,37-40H,29-32H2,1-8H3,(H,46,49,50)/t37-,38+,39+,40+,45-/m0/s1
InChIKeyHWWDNLAHILGLKF-UQOQHENXSA-N
XLogP5.50
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.14
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

2-amino-9-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136914028
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-iodo-5-methyl-1,3-diazinane-2,4-dione
CID 70229761
4-[(E)-2-[(2S,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]ethenyl]-5-methyl-3H-1,3-oxazol-2-one
CID 25195227
(4R,5S,7S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-[(Z)-1-trimethylsilylprop-1-enyl]-1,3-dioxepan-2-one
CID 11814645
1-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 68699521
[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] N-benzoylcarbamate
CID 134930197
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57408004
5,5-dibromo-6-[[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methoxy]-1,3-diazinane-2,4-dione
CID 11050598
(4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidin-2-one
CID 171692304
1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11766595
(2S,3aS,6aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11188665
tert-butyl-[(2R,3S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(Z)-prop-1-enyl]oxolan-3-yl]oxy-diphenylsilane
CID 101161585

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 177387642) is (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione is CN1C[C@H]2N([C@H]3C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O3)C(=O)NC(=O)[C@@]2(C)C1.
What is the InChIKey of (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is HWWDNLAHILGLKF-UQOQHENXSA-N. The full InChI is InChI=1S/C45H57N3O5Si2/c1-43(2,3)54(33-21-13-9-14-22-33,34-23-15-10-16-24-34)51-31-38-37(29-40(52-38)48-39-30-47(8)32-45(39,7)41(49)46-42(48)50)53-55(44(4,5)6,35-25-17-11-18-26-35)36-27-19-12-20-28-36/h9-28,37-40H,29-32H2,1-8H3,(H,46,49,50)/t37-,38+,39+,40+,45-/m0/s1.
What are the key properties of (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
(4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 776.14 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-4a,6-dimethyl-7,7a-dihydro-5H-pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177387642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).