[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate

C17H20N2O9S — CID 136791325

IUPAC[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate
SMILESCSc1nc([C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C=O)c(=O)[nH]1
InChIInChI=1S/C17H20N2O9S/c1-7(21)26-11-6-25-14(15(28-9(3)23)13(11)27-8(2)22)12-10(5-20)16(24)19-17(18-12)29-4/h5,11,13-15H,6H2,1-4H3,(H,18,19,24)/t11-,13+,14+,15-/m1/s1
InChIKeyCFSUUPLAFHXUFQ-UQOMUDLDSA-N
MW428.42 g/mol
LogP0.17
Rot. Bonds6

About [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate

[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate (PubChem CID 136791325) has the molecular formula C17H20N2O9S and a molecular weight of 428.42 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate
PubChem CID136791325
Molecular FormulaC17H20N2O9S
Molecular Weight428.42 g/mol
Exact Mass428.09
IUPAC Name[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate
SMILESCSc1nc([C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C=O)c(=O)[nH]1
InChIInChI=1S/C17H20N2O9S/c1-7(21)26-11-6-25-14(15(28-9(3)23)13(11)27-8(2)22)12-10(5-20)16(24)19-17(18-12)29-4/h5,11,13-15H,6H2,1-4H3,(H,18,19,24)/t11-,13+,14+,15-/m1/s1
InChIKeyCFSUUPLAFHXUFQ-UQOMUDLDSA-N
XLogP0.17
TPSA150.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.42
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136714032
[(3S,4S,5S,6R)-4,5-diacetyloxy-6-[[2-methylsulfanyl-5-[2-[[2-methylsulfanyl-6-oxo-4-[[(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-3-yl] acetate
CID 137054321
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(4-methoxyphenyl)oxan-3-yl] acetate
CID 169100342
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
methyl 2-methyl-5-[(2R,3S,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]-1H-pyrrole-3-carboxylate
CID 22213098
[(3S,6R)-4,5-diacetyloxy-6-bromooxan-3-yl] acetate
CID 134859457
[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate
CID 136914117
[(3S,5S,6S)-4,5-diacetyloxy-6-(sulfanylmethylsulfanyl)oxan-3-yl] acetate
CID 162510937
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate (CID 136791325) is [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate is CSc1nc([C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C=O)c(=O)[nH]1.
What is the InChIKey of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate?
The InChIKey is CFSUUPLAFHXUFQ-UQOMUDLDSA-N. The full InChI is InChI=1S/C17H20N2O9S/c1-7(21)26-11-6-25-14(15(28-9(3)23)13(11)27-8(2)22)12-10(5-20)16(24)19-17(18-12)29-4/h5,11,13-15H,6H2,1-4H3,(H,18,19,24)/t11-,13+,14+,15-/m1/s1.
What are the key properties of [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate?
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate has a molecular weight of 428.42 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate is sourced from PubChem (CID 136791325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).