N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane

C54H77N11O8Si2 — CID 159254319

IUPACN-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane
SMILESC.C=CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.C=CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H37N5O4Si.C26H36N6O4Si.CH4/c1-8-14-31(25(34)19-12-10-9-11-13-19)23-21-24(29-16-28-23)32(17-30-21)26-22(18(2)20(15-33)35-26)36-37(6,7)27(3,4)5;1-7-13-31(24(34)17-11-9-8-10-12-17)22-20-23(29-15-28-22)32(16-30-20)25-21(19(27)18(14-33)35-25)36-37(5,6)26(2,3)4;/h8-13,16-18,20,22,26,33H,1,14-15H2,2-7H3;7-12,15-16,18-19,21,25,33H,1,13-14,27H2,2-6H3;1H4/t18-,20-,22-,26-;18-,19-,21-,25-;/m11./s1
InChIKeyKVRSAVCRCMZNSH-BXGBTDOOSA-N
MW1064.45 g/mol
LogP8.48
Rot. Bonds16

About N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane

N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane (PubChem CID 159254319) has the molecular formula C54H77N11O8Si2 and a molecular weight of 1064.45 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane
PubChem CID159254319
Molecular FormulaC54H77N11O8Si2
Molecular Weight1064.45 g/mol
Exact Mass1063.55
IUPAC NameN-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane
SMILESC.C=CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.C=CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H37N5O4Si.C26H36N6O4Si.CH4/c1-8-14-31(25(34)19-12-10-9-11-13-19)23-21-24(29-16-28-23)32(17-30-21)26-22(18(2)20(15-33)35-26)36-37(6,7)27(3,4)5;1-7-13-31(24(34)17-11-9-8-10-12-17)22-20-23(29-15-28-22)32(16-30-20)25-21(19(27)18(14-33)35-25)36-37(5,6)26(2,3)4;/h8-13,16-18,20,22,26,33H,1,14-15H2,2-7H3;7-12,15-16,18-19,21,25,33H,1,13-14,27H2,2-6H3;1H4/t18-,20-,22-,26-;18-,19-,21-,25-;/m11./s1
InChIKeyKVRSAVCRCMZNSH-BXGBTDOOSA-N
XLogP8.48
TPSA231.22 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.45
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane with MolForge

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Related Compounds

N-benzoyl-N-[9-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 174151397
N-[9-[(2R,3S,5R)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyloxolan-2-yl]purin-6-yl]benzamide
CID 174151359
[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468
N-benzyl-N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]acetamide
CID 11765549
N-ethyl-N-[9-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 167387603
N-benzoyl-N-[9-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135313862
[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(6-chloropurin-9-yl)oxolan-2-yl]methanol
CID 174009285
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]-N-methylbenzamide
CID 164586582
CID 160911649
CID 160911649
N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]-N-methyl-2-phenoxyacetamide
CID 10259549
(1,1,1-trichloro-2-methylpropan-2-yl) N-benzyl-N-[9-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 10440785
N-[9-[(2R,3R,4R,5S)-5-(hydroxymethyl)-4-methyl-3-(trifluoromethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 174097696

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane?
The IUPAC name of N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane (CID 159254319) is N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane.
What is the SMILES notation for N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane?
The canonical SMILES for N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane is C.C=CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.C=CCN(C(=O)c1ccccc1)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane?
The InChIKey is KVRSAVCRCMZNSH-BXGBTDOOSA-N. The full InChI is InChI=1S/C27H37N5O4Si.C26H36N6O4Si.CH4/c1-8-14-31(25(34)19-12-10-9-11-13-19)23-21-24(29-16-28-23)32(17-30-21)26-22(18(2)20(15-33)35-26)36-37(6,7)27(3,4)5;1-7-13-31(24(34)17-11-9-8-10-12-17)22-20-23(29-15-28-22)32(16-30-20)25-21(19(27)18(14-33)35-25)36-37(5,6)26(2,3)4;/h8-13,16-18,20,22,26,33H,1,14-15H2,2-7H3;7-12,15-16,18-19,21,25,33H,1,13-14,27H2,2-6H3;1H4/t18-,20-,22-,26-;18-,19-,21-,25-;/m11./s1.
What are the key properties of N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane?
N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane has a molecular weight of 1064.45 g/mol, XLogP of 8.48, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;N-[9-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]-N-prop-2-enylbenzamide;methane is sourced from PubChem (CID 159254319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).