[(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate

C25H34N2O7 — CID 16756188

IUPAC[(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate
SMILESCCCCCCCC/C=C\c1cc2cn([C@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)nc2o1
InChIInChI=1S/C25H34N2O7/c1-4-5-6-7-8-9-10-11-12-20-13-19-15-27(25(30)26-24(19)33-20)23-14-21(32-18(3)29)22(34-23)16-31-17(2)28/h11-13,15,21-23H,4-10,14,16H2,1-3H3/b12-11-/t21-,22+,23+/m0/s1
InChIKeyHHRRTNNQCYETOL-CRLKGWBKSA-N
MW474.55 g/mol
LogP4.54
Rot. Bonds12

About [(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate (PubChem CID 16756188) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate
PubChem CID16756188
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate
SMILESCCCCCCCC/C=C\c1cc2cn([C@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)nc2o1
InChIInChI=1S/C25H34N2O7/c1-4-5-6-7-8-9-10-11-12-20-13-19-15-27(25(30)26-24(19)33-20)23-14-21(32-18(3)29)22(34-23)16-31-17(2)28/h11-13,15,21-23H,4-10,14,16H2,1-3H3/b12-11-/t21-,22+,23+/m0/s1
InChIKeyHHRRTNNQCYETOL-CRLKGWBKSA-N
XLogP4.54
TPSA109.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.54
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-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 102407754
[(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
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 11561939
[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10367528
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 102155594
[(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,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate
CID 59525291
[(2R,3S,5S)-3-acetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792084

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate is CCCCCCCC/C=C\c1cc2cn([C@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c(=O)nc2o1.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate?
The InChIKey is HHRRTNNQCYETOL-CRLKGWBKSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-4-5-6-7-8-9-10-11-12-20-13-19-15-27(25(30)26-24(19)33-20)23-14-21(32-18(3)29)22(34-23)16-31-17(2)28/h11-13,15,21-23H,4-10,14,16H2,1-3H3/b12-11-/t21-,22+,23+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate has a molecular weight of 474.55 g/mol, XLogP of 4.54, 12 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-[6-[(Z)-dec-1-enyl]-2-oxofuro[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 16756188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).