2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one

C27H36ClFN5O6PSi — CID 155624179

IUPAC2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one
SMILESC=C1[C@H](CO[P@]2(=O)OCC[C@H](c3ccc(Cl)c(F)c3)O2)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C27H36ClFN5O6PSi/c1-15-17(13-38-41(36)37-10-9-21(39-41)16-7-8-18(28)19(29)11-16)22(40-42(5,6)27(2,3)4)12-20(15)34-14-31-23-24(34)32-26(30)33-25(23)35/h7-8,11,14,17,20-22H,1,9-10,12-13H2,2-6H3,(H3,30,32,33,35)/t17-,20-,21+,22-,41-/m0/s1
InChIKeyYBMMTJJYVIIEQN-OJMLKPCBSA-N
MW640.13 g/mol
LogP6.30
Rot. Bonds7

About 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one

2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one (PubChem CID 155624179) has the molecular formula C27H36ClFN5O6PSi and a molecular weight of 640.13 g/mol. Its IUPAC name is 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one
PubChem CID155624179
Molecular FormulaC27H36ClFN5O6PSi
Molecular Weight640.13 g/mol
Exact Mass639.18
IUPAC Name2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one
SMILESC=C1[C@H](CO[P@]2(=O)OCC[C@H](c3ccc(Cl)c(F)c3)O2)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C27H36ClFN5O6PSi/c1-15-17(13-38-41(36)37-10-9-21(39-41)16-7-8-18(28)19(29)11-16)22(40-42(5,6)27(2,3)4)12-20(15)34-14-31-23-24(34)32-26(30)33-25(23)35/h7-8,11,14,17,20-22H,1,9-10,12-13H2,2-6H3,(H3,30,32,33,35)/t17-,20-,21+,22-,41-/m0/s1
InChIKeyYBMMTJJYVIIEQN-OJMLKPCBSA-N
XLogP6.30
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.13
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one with MolForge

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Related Compounds

[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] propan-2-yl carbonate
CID 155174053
2-amino-9-[(1S,3R,4S)-3-[[(2S,4R)-4-(2-chloro-5-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-1H-purin-6-one
CID 155174013
[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methylidenecyclopentyl] decanoate
CID 155624171
N'-[9-[(3R,4S)-3-[[(2S,4R)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-2-methylidenecyclopentyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 155624172
2-amino-9-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-1H-purin-6-one
CID 135610882
9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 16756967
[(1R,3S,5S)-5-(2-amino-3-methylbutanoyl)oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclopentyl]methyl 2-amino-3-methylbutanoate
CID 135923084
2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
CID 136950687
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
CID 137160203
2-amino-9-[(3R,4S)-3-(hydroxymethyl)-4-methyl-2-methylidenecyclopentyl]-1H-purin-6-one
CID 163868604
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate
CID 172874177
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one (CID 155624179) is 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one is C=C1[C@H](CO[P@]2(=O)OCC[C@H](c3ccc(Cl)c(F)c3)O2)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one?
The InChIKey is YBMMTJJYVIIEQN-OJMLKPCBSA-N. The full InChI is InChI=1S/C27H36ClFN5O6PSi/c1-15-17(13-38-41(36)37-10-9-21(39-41)16-7-8-18(28)19(29)11-16)22(40-42(5,6)27(2,3)4)12-20(15)34-14-31-23-24(34)32-26(30)33-25(23)35/h7-8,11,14,17,20-22H,1,9-10,12-13H2,2-6H3,(H3,30,32,33,35)/t17-,20-,21+,22-,41-/m0/s1.
What are the key properties of 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one?
2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one has a molecular weight of 640.13 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[(2S,4R)-4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2-methylidenecyclopentyl]-1H-purin-6-one is sourced from PubChem (CID 155624179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).