4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one

C11H15N3O5 — CID 21345057

IUPAC4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one
SMILESNc1ccn([C@H]2CC3OC[C@](CO)(O2)[C@H]3O)c(=O)n1
InChIInChI=1S/C11H15N3O5/c12-7-1-2-14(10(17)13-7)8-3-6-9(16)11(4-15,19-8)5-18-6/h1-2,6,8-9,15-16H,3-5H2,(H2,12,13,17)/t6?,8-,9+,11+/m1/s1
InChIKeyBRLSHTNURUTWLF-IYWUUJBOSA-N
MW269.26 g/mol
LogP-1.76
Rot. Bonds2

About 4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one

4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one (PubChem CID 21345057) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one
PubChem CID21345057
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one
SMILESNc1ccn([C@H]2CC3OC[C@](CO)(O2)[C@H]3O)c(=O)n1
InChIInChI=1S/C11H15N3O5/c12-7-1-2-14(10(17)13-7)8-3-6-9(16)11(4-15,19-8)5-18-6/h1-2,6,8-9,15-16H,3-5H2,(H2,12,13,17)/t6?,8-,9+,11+/m1/s1
InChIKeyBRLSHTNURUTWLF-IYWUUJBOSA-N
XLogP-1.76
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 67875655
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
4-amino-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 101384097
4-amino-1-[5-(chloromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 123858985
4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 75309060
4-amino-1-[(2S,4S,5R)-5-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 176809371
4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
CID 141009241
bis(4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one);aminophosphonous acid
CID 67722421
(2S,3S,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 169435689
4-amino-1-[(2R,4S,5R)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 14133066

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one (CID 21345057) is 4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one is Nc1ccn([C@H]2CC3OC[C@](CO)(O2)[C@H]3O)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one?
The InChIKey is BRLSHTNURUTWLF-IYWUUJBOSA-N. The full InChI is InChI=1S/C11H15N3O5/c12-7-1-2-14(10(17)13-7)8-3-6-9(16)11(4-15,19-8)5-18-6/h1-2,6,8-9,15-16H,3-5H2,(H2,12,13,17)/t6?,8-,9+,11+/m1/s1.
What are the key properties of 4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one?
4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one has a molecular weight of 269.26 g/mol, XLogP of -1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S,3R,8S)-8-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 21345057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).