9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one

C37H51N5O6Si — CID 137274423

IUPAC9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
SMILESCC(C)CNc1nc2c(ncn2[C@@H]2O[C@@](COCc3ccccc3)(C3(O[Si](C)(C)C(C)(C)C)CC3)[C@@H](OCc3ccccc3)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C37H51N5O6Si/c1-25(2)20-38-34-40-31-28(32(44)41-34)39-24-42(31)33-29(43)30(46-22-27-16-12-9-13-17-27)37(47-33,23-45-21-26-14-10-8-11-15-26)36(18-19-36)48-49(6,7)35(3,4)5/h8-17,24-25,29-30,33,43H,18-23H2,1-7H3,(H2,38,40,41,44)/t29-,30-,33+,37+/m0/s1
InChIKeyDHFPBWJQMHVKID-VCTFBUTDSA-N
MW689.93 g/mol
LogP6.17
Rot. Bonds14

About 9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one

9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one (PubChem CID 137274423) has the molecular formula C37H51N5O6Si and a molecular weight of 689.93 g/mol. Its IUPAC name is 9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
PubChem CID137274423
Molecular FormulaC37H51N5O6Si
Molecular Weight689.93 g/mol
Exact Mass689.36
IUPAC Name9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
SMILESCC(C)CNc1nc2c(ncn2[C@@H]2O[C@@](COCc3ccccc3)(C3(O[Si](C)(C)C(C)(C)C)CC3)[C@@H](OCc3ccccc3)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C37H51N5O6Si/c1-25(2)20-38-34-40-31-28(32(44)41-34)39-24-42(31)33-29(43)30(46-22-27-16-12-9-13-17-27)37(47-33,23-45-21-26-14-10-8-11-15-26)36(18-19-36)48-49(6,7)35(3,4)5/h8-17,24-25,29-30,33,43H,18-23H2,1-7H3,(H2,38,40,41,44)/t29-,30-,33+,37+/m0/s1
InChIKeyDHFPBWJQMHVKID-VCTFBUTDSA-N
XLogP6.17
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.93
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 158895536
9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 160540373
[5-ethenyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 139320553
N-[9-[(1R,3R,7R)-1-ethyl-7-phenylmethoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 160953331
2-amino-9-[(5S)-3-hydroxy-5-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 169190541
2-(benzylamino)-9-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 135491703
N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-(2-phenylethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174151392
9-[(4R,6R,6aS)-2,2-dimethyl-6-propan-2-yl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 161050402
propan-2-yl 2-[[[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-methyl-3-phenylmethoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 154999074
N-[9-[(1R,3R,4R,5S)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136748419
9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 135496780
9-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 135965718

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The IUPAC name of 9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one (CID 137274423) is 9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one is CC(C)CNc1nc2c(ncn2[C@@H]2O[C@@](COCc3ccccc3)(C3(O[Si](C)(C)C(C)(C)C)CC3)[C@@H](OCc3ccccc3)[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of 9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The InChIKey is DHFPBWJQMHVKID-VCTFBUTDSA-N. The full InChI is InChI=1S/C37H51N5O6Si/c1-25(2)20-38-34-40-31-28(32(44)41-34)39-24-42(31)33-29(43)30(46-22-27-16-12-9-13-17-27)37(47-33,23-45-21-26-14-10-8-11-15-26)36(18-19-36)48-49(6,7)35(3,4)5/h8-17,24-25,29-30,33,43H,18-23H2,1-7H3,(H2,38,40,41,44)/t29-,30-,33+,37+/m0/s1.
What are the key properties of 9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one has a molecular weight of 689.93 g/mol, XLogP of 6.17, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,4S,5R)-5-[1-[tert-butyl(dimethyl)silyl]oxycyclopropyl]-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one is sourced from PubChem (CID 137274423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).