4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one

C11H15N3O3 — CID 53250463

IUPAC4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one
SMILESC=C1[C@H](CO)O[C@H](n2ccc(N)nc2=O)[C@H]1C
InChIInChI=1S/C11H15N3O3/c1-6-7(2)10(17-8(6)5-15)14-4-3-9(12)13-11(14)16/h3-4,7-8,10,15H,1,5H2,2H3,(H2,12,13,16)/t7-,8-,10-/m0/s1
InChIKeyXURHCGZEIMDJTK-NRPADANISA-N
MW237.26 g/mol
LogP-0.09
Rot. Bonds2

About 4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one (PubChem CID 53250463) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one
PubChem CID53250463
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one
SMILESC=C1[C@H](CO)O[C@H](n2ccc(N)nc2=O)[C@H]1C
InChIInChI=1S/C11H15N3O3/c1-6-7(2)10(17-8(6)5-15)14-4-3-9(12)13-11(14)16/h3-4,7-8,10,15H,1,5H2,2H3,(H2,12,13,16)/t7-,8-,10-/m0/s1
InChIKeyXURHCGZEIMDJTK-NRPADANISA-N
XLogP-0.09
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)-4-methylideneoxolan-2-yl]pyrimidin-2-one
CID 53250459
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142242
4-amino-1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 67142243
4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 12795778
4-amino-1-[5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 71344855
4-amino-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 135354225
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,4E,5S)-3-fluoro-5-(hydroxymethyl)-4-methoxyiminooxolan-2-yl]pyrimidin-2-one
CID 59051696
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one (CID 53250463) is 4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one is C=C1[C@H](CO)O[C@H](n2ccc(N)nc2=O)[C@H]1C.
What is the InChIKey of 4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one?
The InChIKey is XURHCGZEIMDJTK-NRPADANISA-N. The full InChI is InChI=1S/C11H15N3O3/c1-6-7(2)10(17-8(6)5-15)14-4-3-9(12)13-11(14)16/h3-4,7-8,10,15H,1,5H2,2H3,(H2,12,13,16)/t7-,8-,10-/m0/s1.
What are the key properties of 4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one has a molecular weight of 237.26 g/mol, XLogP of -0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3S,5R)-5-(hydroxymethyl)-3-methyl-4-methylideneoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 53250463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).