2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one

C20H25N5O2Si — CID 10363308

IUPAC2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one
SMILESC=C1[C@H](CO)[C@@H]([Si](C)(C)c2ccccc2)C[C@@H]1N1C=NC2C(=O)N=C(N)N=C21
InChIInChI=1S/C20H25N5O2Si/c1-12-14(10-26)16(28(2,3)13-7-5-4-6-8-13)9-15(12)25-11-22-17-18(25)23-20(21)24-19(17)27/h4-8,11,14-17,26H,1,9-10H2,2-3H3,(H2,21,24,27)/t14-,15-,16-,17?/m0/s1
InChIKeyYVVYVAYZDNLEEK-RXMKTKRKSA-N
MW395.54 g/mol
LogP0.88
Rot. Bonds4

About 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one

2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one (PubChem CID 10363308) has the molecular formula C20H25N5O2Si and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one
PubChem CID10363308
Molecular FormulaC20H25N5O2Si
Molecular Weight395.54 g/mol
Exact Mass395.18
IUPAC Name2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one
SMILESC=C1[C@H](CO)[C@@H]([Si](C)(C)c2ccccc2)C[C@@H]1N1C=NC2C(=O)N=C(N)N=C21
InChIInChI=1S/C20H25N5O2Si/c1-12-14(10-26)16(28(2,3)13-7-5-4-6-8-13)9-15(12)25-11-22-17-18(25)23-20(21)24-19(17)27/h4-8,11,14-17,26H,1,9-10H2,2-3H3,(H2,21,24,27)/t14-,15-,16-,17?/m0/s1
InChIKeyYVVYVAYZDNLEEK-RXMKTKRKSA-N
XLogP0.88
TPSA103.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 50.88
H-Bond Donors ≤ 52
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

2-amino-9-[(1S,3R,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one
CID 45039134
2-amino-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4aH-pyrrolo[2,3-d]pyrimidin-4-one
CID 172653397
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide
CID 76845818
[1-[(2-amino-6-oxo-5H-purin-9-yl)oxy]-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 75041852
[5-(2-amino-6-oxo-5H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 45052522
2-[(1R,2S,3R)-3-[dimethyl(phenyl)silyl]-2-formyl-5-oxocyclopentyl]acetic acid
CID 175221682
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione;hydrate
CID 167994108
methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate
CID 142675439
2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 71650468
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-5H-purin-7-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-5H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 171360975
(5S)-3-[dimethyl(phenyl)silyl]-5-methyl-2-(oxan-2-yl)cyclohexan-1-one
CID 11739024
(4R,5S)-4-[dimethyl(phenyl)silyl]-5-ethyloxolan-2-one
CID 134948232

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one (CID 10363308) is 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one is C=C1[C@H](CO)[C@@H]([Si](C)(C)c2ccccc2)C[C@@H]1N1C=NC2C(=O)N=C(N)N=C21.
What is the InChIKey of 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one?
The InChIKey is YVVYVAYZDNLEEK-RXMKTKRKSA-N. The full InChI is InChI=1S/C20H25N5O2Si/c1-12-14(10-26)16(28(2,3)13-7-5-4-6-8-13)9-15(12)25-11-22-17-18(25)23-20(21)24-19(17)27/h4-8,11,14-17,26H,1,9-10H2,2-3H3,(H2,21,24,27)/t14-,15-,16-,17?/m0/s1.
What are the key properties of 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one?
2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one has a molecular weight of 395.54 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,3R,4S)-4-[dimethyl(phenyl)silyl]-3-(hydroxymethyl)-2-methylidenecyclopentyl]-5H-purin-6-one is sourced from PubChem (CID 10363308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).