1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one

C9H11N3O6S — CID 11514783

IUPAC1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@H]3COS(=O)O[C@@H]3[C@H]2O)c(=O)n1
InChIInChI=1S/C9H11N3O6S/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(17-8)3-16-19(15)18-7/h1-2,4,6-8,13H,3H2,(H2,10,11,14)/t4-,6-,7+,8-,19?/m1/s1
InChIKeyYXMXLDZXIPPQHF-DBKFAYLLSA-N
MW289.27 g/mol
LogP-1.92
Rot. Bonds1

About 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one

1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one (PubChem CID 11514783) has the molecular formula C9H11N3O6S and a molecular weight of 289.27 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one
PubChem CID11514783
Molecular FormulaC9H11N3O6S
Molecular Weight289.27 g/mol
Exact Mass289.04
IUPAC Name1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@H]3COS(=O)O[C@@H]3[C@H]2O)c(=O)n1
InChIInChI=1S/C9H11N3O6S/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(17-8)3-16-19(15)18-7/h1-2,4,6-8,13H,3H2,(H2,10,11,14)/t4-,6-,7+,8-,19?/m1/s1
InChIKeyYXMXLDZXIPPQHF-DBKFAYLLSA-N
XLogP-1.92
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one with MolForge

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Related Compounds

1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one
CID 101272655
1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
CID 129404036
1-[(4aR,6R)-7-hydroxy-2-methylsulfanyl-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-aminopyrimidin-2-one
CID 121399815
1-[(4aR,6R,7R,8R,9R,9aS)-7,8,9-trihydroxy-2-phenyl-4a,6,7,8,9,9a-hexahydro-4H-[1,3]dioxino[5,4-b]oxepin-6-yl]-4-aminopyrimidin-2-one
CID 58940489
1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(4-amino-2-oxopyrimidin-1-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 138388142
CID 123903182
CID 123903182
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 688436
4-amino-1-[(2R,4R,5R)-3,4-dihydroxy-5-(2-methylpropyl)oxolan-2-yl]pyrimidin-2-one
CID 121336842

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one?
The IUPAC name of 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one (CID 11514783) is 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one.
What is the SMILES notation for 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one?
The canonical SMILES for 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one is Nc1ccn([C@@H]2O[C@@H]3COS(=O)O[C@@H]3[C@H]2O)c(=O)n1.
What is the InChIKey of 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one?
The InChIKey is YXMXLDZXIPPQHF-DBKFAYLLSA-N. The full InChI is InChI=1S/C9H11N3O6S/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(17-8)3-16-19(15)18-7/h1-2,4,6-8,13H,3H2,(H2,10,11,14)/t4-,6-,7+,8-,19?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one?
1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one has a molecular weight of 289.27 g/mol, XLogP of -1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one is sourced from PubChem (CID 11514783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).