9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one

C29H32N4O3Si — CID 135480219

IUPAC9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one
SMILESC=CC[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C29H32N4O3Si/c1-5-17-29(18-16-24(36-29)33-21-32-25-26(33)30-20-31-27(25)34)19-35-37(28(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h5-16,18,20-21,24H,1,17,19H2,2-4H3,(H,30,31,34)/t24-,29+/m1/s1
InChIKeyBYXVVSJYZGPXRL-GIGWZHCTSA-N
MW512.69 g/mol
LogP4.10
Rot. Bonds8

About 9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one

9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one (PubChem CID 135480219) has the molecular formula C29H32N4O3Si and a molecular weight of 512.69 g/mol. Its IUPAC name is 9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one
PubChem CID135480219
Molecular FormulaC29H32N4O3Si
Molecular Weight512.69 g/mol
Exact Mass512.22
IUPAC Name9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one
SMILESC=CC[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H](n2cnc3c(=O)[nH]cnc32)O1
InChIInChI=1S/C29H32N4O3Si/c1-5-17-29(18-16-24(36-29)33-21-32-25-26(33)30-20-31-27(25)34)19-35-37(28(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h5-16,18,20-21,24H,1,17,19H2,2-4H3,(H,30,31,34)/t24-,29+/m1/s1
InChIKeyBYXVVSJYZGPXRL-GIGWZHCTSA-N
XLogP4.10
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-2-(6-oxo-1H-purin-9-yl)-5-prop-2-enyl-2H-furan-5-yl]methyl benzoate
CID 136694663
N-[1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 10554201
9-[(3R,4S)-3,4-bis[[tert-butyl(diphenyl)silyl]oxymethyl]thietan-2-yl]-1H-purin-6-one
CID 135446090
[(2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] methanesulfonate
CID 135424068
2-amino-9-[(2R)-5,5-bis(hydroxymethyl)-2H-furan-2-yl]-1H-purin-6-one
CID 135981637
9-[(3aR,4S,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 136811101
9-[(1R,4S,5S)-4,5-dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135405747
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
(4S,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-1,3-dioxolan-2-one
CID 134880347
(4S,5S)-3-benzyl-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethenyl-1,3-oxazolidin-2-one
CID 15441175
[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
N-[1-[(2S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2H-furan-2-yl]-2-oxopyrimidin-4-yl]acetamide
CID 72711356

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one?
The IUPAC name of 9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one (CID 135480219) is 9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one?
The canonical SMILES for 9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one is C=CC[C@@]1(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C=C[C@H](n2cnc3c(=O)[nH]cnc32)O1.
What is the InChIKey of 9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one?
The InChIKey is BYXVVSJYZGPXRL-GIGWZHCTSA-N. The full InChI is InChI=1S/C29H32N4O3Si/c1-5-17-29(18-16-24(36-29)33-21-32-25-26(33)30-20-31-27(25)34)19-35-37(28(2,3)4,22-12-8-6-9-13-22)23-14-10-7-11-15-23/h5-16,18,20-21,24H,1,17,19H2,2-4H3,(H,30,31,34)/t24-,29+/m1/s1.
What are the key properties of 9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one?
9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one has a molecular weight of 512.69 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enyl-2H-furan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135480219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).