[(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol

C49H49N3O6Si — CID 71813468

IUPAC[(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol
SMILESCC(C)(C)[Si](OC1=C[C@H](c2cn(COCc3ccccc3)c3c(OCc4ccccc4)nc(OCc4ccccc4)nc23)O[C@@H]1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H49N3O6Si/c1-49(2,3)59(39-25-15-7-16-26-39,40-27-17-8-18-28-40)58-43-29-42(57-44(43)31-53)41-30-52(35-54-32-36-19-9-4-10-20-36)46-45(41)50-48(56-34-38-23-13-6-14-24-38)51-47(46)55-33-37-21-11-5-12-22-37/h4-30,42,44,53H,31-35H2,1-3H3/t42-,44-/m1/s1
InChIKeyOBQPJRQRZCIJNE-QYLQWWOOSA-N
MW804.03 g/mol
LogP8.66
Rot. Bonds16

About [(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol

[(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol (PubChem CID 71813468) has the molecular formula C49H49N3O6Si and a molecular weight of 804.03 g/mol. Its IUPAC name is [(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol.

Molecular Properties

Compound Name[(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol
PubChem CID71813468
Molecular FormulaC49H49N3O6Si
Molecular Weight804.03 g/mol
Exact Mass803.34
IUPAC Name[(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol
SMILESCC(C)(C)[Si](OC1=C[C@H](c2cn(COCc3ccccc3)c3c(OCc4ccccc4)nc(OCc4ccccc4)nc23)O[C@@H]1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H49N3O6Si/c1-49(2,3)59(39-25-15-7-16-26-39,40-27-17-8-18-28-40)58-43-29-42(57-44(43)31-53)41-30-52(35-54-32-36-19-9-4-10-20-36)46-45(41)50-48(56-34-38-23-13-6-14-24-38)51-47(46)55-33-37-21-11-5-12-22-37/h4-30,42,44,53H,31-35H2,1-3H3/t42-,44-/m1/s1
InChIKeyOBQPJRQRZCIJNE-QYLQWWOOSA-N
XLogP8.66
TPSA97.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.03
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-one
CID 71812309
[(2R,5R)-5-(2-aminoquinazolin-5-yl)-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol
CID 101234187
7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine
CID 101343033
2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol
CID 67024006
(2S,3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-(hydroxymethyl)-3-phenylmethoxy-2,3-dihydropyran-6-one
CID 102034930
[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]methanol
CID 69313641
1-[(2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 18649513
tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11145972
tert-butyl-[[(2S,3S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-3,6-dihydro-2H-pyran-6-yl]methoxy]-diphenylsilane
CID 10984826
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
(2R,3S,4R,5R,6R)-2-[(E)-4-[tert-butyl(diphenyl)silyl]oxybut-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11251211
[4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]phenyl]methanol
CID 54762237

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol?
The IUPAC name of [(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol (CID 71813468) is [(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol.
What is the SMILES notation for [(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol?
The canonical SMILES for [(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol is CC(C)(C)[Si](OC1=C[C@H](c2cn(COCc3ccccc3)c3c(OCc4ccccc4)nc(OCc4ccccc4)nc23)O[C@@H]1CO)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol?
The InChIKey is OBQPJRQRZCIJNE-QYLQWWOOSA-N. The full InChI is InChI=1S/C49H49N3O6Si/c1-49(2,3)59(39-25-15-7-16-26-39,40-27-17-8-18-28-40)58-43-29-42(57-44(43)31-53)41-30-52(35-54-32-36-19-9-4-10-20-36)46-45(41)50-48(56-34-38-23-13-6-14-24-38)51-47(46)55-33-37-21-11-5-12-22-37/h4-30,42,44,53H,31-35H2,1-3H3/t42-,44-/m1/s1.
What are the key properties of [(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol?
[(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol has a molecular weight of 804.03 g/mol, XLogP of 8.66, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[tert-butyl(diphenyl)silyl]oxy-2,5-dihydrofuran-2-yl]methanol is sourced from PubChem (CID 71813468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).