[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate

C30H30N2O7 — CID 22856730

IUPAC[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
SMILESCCCCC#Cc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC)c(=O)n1
InChIInChI=1S/C30H30N2O7/c1-3-4-5-12-17-23-18-19-32(30(35)31-23)27-26(36-2)25(39-29(34)22-15-10-7-11-16-22)24(38-27)20-37-28(33)21-13-8-6-9-14-21/h6-11,13-16,18-19,24-27H,3-5,20H2,1-2H3/t24-,25-,26-,27-/m1/s1
InChIKeyDMDGLNUPFZHGHA-FPCALVHFSA-N
MW530.58 g/mol
LogP3.78
Rot. Bonds9

About [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate (PubChem CID 22856730) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
PubChem CID22856730
Molecular FormulaC30H30N2O7
Molecular Weight530.58 g/mol
Exact Mass530.21
IUPAC Name[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
SMILESCCCCC#Cc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC)c(=O)n1
InChIInChI=1S/C30H30N2O7/c1-3-4-5-12-17-23-18-19-32(30(35)31-23)27-26(36-2)25(39-29(34)22-15-10-7-11-16-22)24(38-27)20-37-28(33)21-13-8-6-9-14-21/h6-11,13-16,18-19,24-27H,3-5,20H2,1-2H3/t24-,25-,26-,27-/m1/s1
InChIKeyDMDGLNUPFZHGHA-FPCALVHFSA-N
XLogP3.78
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 10394640
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 125033423
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[(2R,3R,4R,5R)-3-benzoyloxy-5-[2-[(Z)-2-hydroxyprop-1-enyl]-4-oxopyrimidin-1-yl]-4-methoxyoxolan-2-yl]methyl benzoate
CID 135462497
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14135541
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-octanoyloxyoxolan-2-yl]methyl octanoate
CID 58756499
[(2R,3R,4R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate
CID 10005546
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-(18F)fluorooxolan-2-yl]methyl benzoate
CID 69098034
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008
methyl 4-[(2R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxylate
CID 70829105

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate (CID 22856730) is [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate is CCCCC#Cc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate?
The InChIKey is DMDGLNUPFZHGHA-FPCALVHFSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-3-4-5-12-17-23-18-19-32(30(35)31-23)27-26(36-2)25(39-29(34)22-15-10-7-11-16-22)24(38-27)20-37-28(33)21-13-8-6-9-14-21/h6-11,13-16,18-19,24-27H,3-5,20H2,1-2H3/t24-,25-,26-,27-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate has a molecular weight of 530.58 g/mol, XLogP of 3.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-benzoyloxy-5-(4-hex-1-ynyl-2-oxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 22856730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).