4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one

C9H11FIN3O3 — CID 515102

IUPAC4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one
SMILESC[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C9H11FIN3O3/c1-3-6(15)5(10)8(17-3)14-2-4(11)7(12)13-9(14)16/h2-3,5-6,8,15H,1H3,(H2,12,13,16)/t3-,5+,6-,8-/m1/s1
InChIKeyGMBXABYLHJQTRF-YTKLMKCDSA-N
MW355.11 g/mol
LogP0.05
Rot. Bonds1

About 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one

4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one (PubChem CID 515102) has the molecular formula C9H11FIN3O3 and a molecular weight of 355.11 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one
PubChem CID515102
Molecular FormulaC9H11FIN3O3
Molecular Weight355.11 g/mol
Exact Mass354.98
IUPAC Name4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one
SMILESC[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C9H11FIN3O3/c1-3-6(15)5(10)8(17-3)14-2-4(11)7(12)13-9(14)16/h2-3,5-6,8,15H,1H3,(H2,12,13,16)/t3-,5+,6-,8-/m1/s1
InChIKeyGMBXABYLHJQTRF-YTKLMKCDSA-N
XLogP0.05
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 14862335
[[5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78178121
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-1-[(2R,3S,4R,5S)-3-fluoro-4-hydroxy-5-(purin-7-ylsulfonylmethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
CID 171581848
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
N-[1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]acetamide
CID 138375987
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
4-amino-5-but-1-enyl-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91349371
1-[(2R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-4-methylpyrimidin-2-one
CID 58434485
4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 121487008
1-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro(213C,1,3-15N2)pyrimidin-2-one
CID 163285121

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one (CID 515102) is 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one is C[C@H]1O[C@@H](n2cc(I)c(N)nc2=O)[C@@H](F)[C@@H]1O.
What is the InChIKey of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one?
The InChIKey is GMBXABYLHJQTRF-YTKLMKCDSA-N. The full InChI is InChI=1S/C9H11FIN3O3/c1-3-6(15)5(10)8(17-3)14-2-4(11)7(12)13-9(14)16/h2-3,5-6,8,15H,1H3,(H2,12,13,16)/t3-,5+,6-,8-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one?
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one has a molecular weight of 355.11 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidin-2-one is sourced from PubChem (CID 515102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).