[(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

C20H25ClN2O7 — CID 102407754

IUPAC[(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
SMILESCCCCCc1oc2nc(=O)n([C@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)cc2c1Cl
InChIInChI=1S/C20H25ClN2O7/c1-4-5-6-7-14-18(21)13-9-23(20(26)22-19(13)30-14)17-8-15(28-12(3)25)16(29-17)10-27-11(2)24/h9,15-17H,4-8,10H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyOLSMYYZISCUEHH-GVDBMIGSSA-N
MW440.88 g/mol
LogP3.16
Rot. Bonds8

About [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate (PubChem CID 102407754) has the molecular formula C20H25ClN2O7 and a molecular weight of 440.88 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
PubChem CID102407754
Molecular FormulaC20H25ClN2O7
Molecular Weight440.88 g/mol
Exact Mass440.14
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
SMILESCCCCCc1oc2nc(=O)n([C@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)cc2c1Cl
InChIInChI=1S/C20H25ClN2O7/c1-4-5-6-7-14-18(21)13-9-23(20(26)22-19(13)30-14)17-8-15(28-12(3)25)16(29-17)10-27-11(2)24/h9,15-17H,4-8,10H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyOLSMYYZISCUEHH-GVDBMIGSSA-N
XLogP3.16
TPSA109.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate
CID 16756188
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57128979
[(2R,3S,5R)-3-acetyloxy-5-[5-carbamoyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87408932
5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 513876
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylfuro[2,3-d]pyrimidin-2-one
CID 5272675
[(2R,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3S,5R)-3-acetyloxy-5-[4-[(3-aminonaphthalen-2-yl)amino]-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 175676929
[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 102155594

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate (CID 102407754) is [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate is CCCCCc1oc2nc(=O)n([C@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)cc2c1Cl.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
The InChIKey is OLSMYYZISCUEHH-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H25ClN2O7/c1-4-5-6-7-14-18(21)13-9-23(20(26)22-19(13)30-14)17-8-15(28-12(3)25)16(29-17)10-27-11(2)24/h9,15-17H,4-8,10H2,1-3H3/t15-,16+,17+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate has a molecular weight of 440.88 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 102407754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).