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

C21H22ClFN5O6P — CID 155174013

IUPAC2-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
SMILESC=C1[C@H](CO[P@]2(=O)OCC[C@H](c3cc(F)ccc3Cl)O2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H22ClFN5O6P/c1-10-13(16(29)7-15(10)28-9-25-18-19(28)26-21(24)27-20(18)30)8-33-35(31)32-5-4-17(34-35)12-6-11(23)2-3-14(12)22/h2-3,6,9,13,15-17,29H,1,4-5,7-8H2,(H3,24,26,27,30)/t13-,15-,16-,17+,35-/m0/s1
InChIKeySFAXYYRSLPXSGI-HZPNABFKSA-N
MW525.86 g/mol
LogP3.28
Rot. Bonds5

About 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

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 (PubChem CID 155174013) has the molecular formula C21H22ClFN5O6P and a molecular weight of 525.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155174013
Molecular FormulaC21H22ClFN5O6P
Molecular Weight525.86 g/mol
Exact Mass525.10
IUPAC Name2-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
SMILESC=C1[C@H](CO[P@]2(=O)OCC[C@H](c3cc(F)ccc3Cl)O2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H22ClFN5O6P/c1-10-13(16(29)7-15(10)28-9-25-18-19(28)26-21(24)27-20(18)30)8-33-35(31)32-5-4-17(34-35)12-6-11(23)2-3-14(12)22/h2-3,6,9,13,15-17,29H,1,4-5,7-8H2,(H3,24,26,27,30)/t13-,15-,16-,17+,35-/m0/s1
InChIKeySFAXYYRSLPXSGI-HZPNABFKSA-N
XLogP3.28
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.86
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[(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
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
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
CID 137160203
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl 2-phenylacetate
CID 172874175
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate;hydrochloride
CID 136623180
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
[3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-[1-(3,5-difluorophenyl)-3-hydroxypropoxy]-oxophosphanium
CID 163500829
[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl octadecanoate
CID 142319543

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1[C@H](CO[P@]2(=O)OCC[C@H](c3cc(F)ccc3Cl)O2)[C@@H](O)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 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?
The InChIKey is SFAXYYRSLPXSGI-HZPNABFKSA-N. The full InChI is InChI=1S/C21H22ClFN5O6P/c1-10-13(16(29)7-15(10)28-9-25-18-19(28)26-21(24)27-20(18)30)8-33-35(31)32-5-4-17(34-35)12-6-11(23)2-3-14(12)22/h2-3,6,9,13,15-17,29H,1,4-5,7-8H2,(H3,24,26,27,30)/t13-,15-,16-,17+,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 525.86 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155174013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).