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

C18H21N3O7 — CID 58940489

IUPAC1-[(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
SMILESNc1ccn([C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C18H21N3O7/c19-11-6-7-21(18(25)20-11)16-14(24)12(22)13(23)15-10(27-16)8-26-17(28-15)9-4-2-1-3-5-9/h1-7,10,12-17,22-24H,8H2,(H2,19,20,25)/t10-,12-,13-,14-,15-,16-,17?/m1/s1
InChIKeyUBTPCFGQUAHRDI-PEABTLOMSA-N
MW391.38 g/mol
LogP-1.08
Rot. Bonds2

About 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

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 (PubChem CID 58940489) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID58940489
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name1-[(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
SMILESNc1ccn([C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@@H](O)[C@H]2O)c(=O)n1
InChIInChI=1S/C18H21N3O7/c19-11-6-7-21(18(25)20-11)16-14(24)12(22)13(23)15-10(27-16)8-26-17(28-15)9-4-2-1-3-5-9/h1-7,10,12-17,22-24H,8H2,(H2,19,20,25)/t10-,12-,13-,14-,15-,16-,17?/m1/s1
InChIKeyUBTPCFGQUAHRDI-PEABTLOMSA-N
XLogP-1.08
TPSA149.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 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-aminopyrimidin-2-one
CID 11514783
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113
4-amino-1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxyamino)oxolan-2-yl]pyrimidin-2-one;benzoic acid
CID 173051692
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
CID 123903182
CID 123903182
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
(2S,3S,4S,5R,6S)-6-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxylate
CID 121225533
(2S,4aR,7R,8R,8aR)-6-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11414442
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccn([C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@@H](O)[C@H]2O)c(=O)n1.
What is the InChIKey of 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?
The InChIKey is UBTPCFGQUAHRDI-PEABTLOMSA-N. The full InChI is InChI=1S/C18H21N3O7/c19-11-6-7-21(18(25)20-11)16-14(24)12(22)13(23)15-10(27-16)8-26-17(28-15)9-4-2-1-3-5-9/h1-7,10,12-17,22-24H,8H2,(H2,19,20,25)/t10-,12-,13-,14-,15-,16-,17?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 391.38 g/mol, XLogP of -1.08, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58940489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).