[(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

C25H28ClFN5O8P — CID 155174053

IUPAC[(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
SMILESC=C1[C@H](CO[P@]2(=O)OCC[C@H](c3cc(Cl)ccc3F)O2)[C@@H](OC(=O)OC(C)C)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C25H28ClFN5O8P/c1-12(2)38-25(34)39-20-9-18(32-11-29-21-22(32)30-24(28)31-23(21)33)13(3)16(20)10-37-41(35)36-7-6-19(40-41)15-8-14(26)4-5-17(15)27/h4-5,8,11-12,16,18-20H,3,6-7,9-10H2,1-2H3,(H3,28,30,31,33)/t16-,18-,19+,20-,41-/m0/s1
InChIKeyDOIJZZJQTQVAHW-NVJPHASPSA-N
MW611.95 g/mol
LogP4.84
Rot. Bonds7

About [(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

[(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 (PubChem CID 155174053) has the molecular formula C25H28ClFN5O8P and a molecular weight of 611.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155174053
Molecular FormulaC25H28ClFN5O8P
Molecular Weight611.95 g/mol
Exact Mass611.13
IUPAC Name[(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
SMILESC=C1[C@H](CO[P@]2(=O)OCC[C@H](c3cc(Cl)ccc3F)O2)[C@@H](OC(=O)OC(C)C)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C25H28ClFN5O8P/c1-12(2)38-25(34)39-20-9-18(32-11-29-21-22(32)30-24(28)31-23(21)33)13(3)16(20)10-37-41(35)36-7-6-19(40-41)15-8-14(26)4-5-17(15)27/h4-5,8,11-12,16,18-20H,3,6-7,9-10H2,1-2H3,(H3,28,30,31,33)/t16-,18-,19+,20-,41-/m0/s1
InChIKeyDOIJZZJQTQVAHW-NVJPHASPSA-N
XLogP4.84
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.95
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
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
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
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)-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
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidene-5-(2-phenylacetyl)oxycyclopentyl]methyl 2-phenylacetate
CID 172874177
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] pentanoate
CID 172874165
[(1S,2R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-3-methylidenecyclopentyl] undecanoate
CID 170648120
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[(3R,4S)-3-(hydroxymethyl)-4-methyl-2-methylidenecyclopentyl]-1H-purin-6-one
CID 163868604
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@H](CO[P@]2(=O)OCC[C@H](c3cc(Cl)ccc3F)O2)[C@@H](OC(=O)OC(C)C)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(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?
The InChIKey is DOIJZZJQTQVAHW-NVJPHASPSA-N. The full InChI is InChI=1S/C25H28ClFN5O8P/c1-12(2)38-25(34)39-20-9-18(32-11-29-21-22(32)30-24(28)31-23(21)33)13(3)16(20)10-37-41(35)36-7-6-19(40-41)15-8-14(26)4-5-17(15)27/h4-5,8,11-12,16,18-20H,3,6-7,9-10H2,1-2H3,(H3,28,30,31,33)/t16-,18-,19+,20-,41-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 611.95 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155174053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).