9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one

C21H37N5O4Si — CID 160540373

IUPAC9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
SMILESCC[C@H]1OC(n2cnc3c(=O)[nH]c(NCC(C)C)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C21H37N5O4Si/c1-9-13-15(27)16(30-31(7,8)21(4,5)6)19(29-13)26-11-23-14-17(26)24-20(25-18(14)28)22-10-12(2)3/h11-13,15-16,19,27H,9-10H2,1-8H3,(H2,22,24,25,28)/t13-,15-,16-,19?/m1/s1
InChIKeyKLQZUUHBTAQWSH-XAUNWSGPSA-N
MW451.64 g/mol
LogP3.25
Rot. Bonds7

About 9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one

9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one (PubChem CID 160540373) has the molecular formula C21H37N5O4Si and a molecular weight of 451.64 g/mol. Its IUPAC name is 9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
PubChem CID160540373
Molecular FormulaC21H37N5O4Si
Molecular Weight451.64 g/mol
Exact Mass451.26
IUPAC Name9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
SMILESCC[C@H]1OC(n2cnc3c(=O)[nH]c(NCC(C)C)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C21H37N5O4Si/c1-9-13-15(27)16(30-31(7,8)21(4,5)6)19(29-13)26-11-23-14-17(26)24-20(25-18(14)28)22-10-12(2)3/h11-13,15-16,19,27H,9-10H2,1-8H3,(H2,22,24,25,28)/t13-,15-,16-,19?/m1/s1
InChIKeyKLQZUUHBTAQWSH-XAUNWSGPSA-N
XLogP3.25
TPSA114.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[9-[(2R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 174045120
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-[(2R,4R,5R)-3,4-dihydroxy-5-(3-oxopentyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 135965718
N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;N-[9-[3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;methane;tritiooxymethane
CID 161178681
(2R,3R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethyloxolan-3-ol
CID 167580905
N-[9-[(2R,3S,5R)-3-(6-aminohexoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137060408
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
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
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxido-oxophosphanium
CID 140772408
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile
CID 136868515

Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The IUPAC name of 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) is 9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one is CC[C@H]1OC(n2cnc3c(=O)[nH]c(NCC(C)C)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O.
What is the InChIKey of 9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The InChIKey is KLQZUUHBTAQWSH-XAUNWSGPSA-N. The full InChI is InChI=1S/C21H37N5O4Si/c1-9-13-15(27)16(30-31(7,8)21(4,5)6)19(29-13)26-11-23-14-17(26)24-20(25-18(14)28)22-10-12(2)3/h11-13,15-16,19,27H,9-10H2,1-8H3,(H2,22,24,25,28)/t13-,15-,16-,19?/m1/s1.
What are the key properties of 9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one has a molecular weight of 451.64 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one is sourced from PubChem (CID 160540373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).