6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one

C9H13FIN3O4 — CID 122130544

IUPAC6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one
SMILESNC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)CC1I
InChIInChI=1S/C9H13FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h3-6,8,15-16H,1-2H2,(H2,12,13,17)/t3?,4-,5+,6-,8-/m1/s1
InChIKeyALICZSJVHJJNBG-IBJRFZROSA-N
MW373.12 g/mol
LogP-1.00
Rot. Bonds2

About 6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one

6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one (PubChem CID 122130544) has the molecular formula C9H13FIN3O4 and a molecular weight of 373.12 g/mol. Its IUPAC name is 6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one
PubChem CID122130544
Molecular FormulaC9H13FIN3O4
Molecular Weight373.12 g/mol
Exact Mass372.99
IUPAC Name6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one
SMILESNC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)CC1I
InChIInChI=1S/C9H13FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h3-6,8,15-16H,1-2H2,(H2,12,13,17)/t3?,4-,5+,6-,8-/m1/s1
InChIKeyALICZSJVHJJNBG-IBJRFZROSA-N
XLogP-1.00
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.12
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 91668392
2-amino-8-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazo[1,2-a][1,3,5]triazin-4-one;hydrate
CID 139060898
3-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
CID 163548917
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 66944209
4-amino-1-[(2R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 21117608
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
4-amino-5-chloro-1-[(2S,3R,5S)-3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 25241175
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 3006944
(2R,3R,4R,5R)-5-(2-amino-6-methyl-4,5-dihydropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 3006951
4-amino-5-ethynyl-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 514805
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-iodoethenyl]pyrimidine-2,4-dione
CID 6449933
6-amino-5-fluoro-3-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4,5-dihydropyrimidin-2-one
CID 70973592

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one?
The IUPAC name of 6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one (CID 122130544) is 6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one.
What is the SMILES notation for 6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one?
The canonical SMILES for 6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one is NC1=NC(=O)N([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)CC1I.
What is the InChIKey of 6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one?
The InChIKey is ALICZSJVHJJNBG-IBJRFZROSA-N. The full InChI is InChI=1S/C9H13FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h3-6,8,15-16H,1-2H2,(H2,12,13,17)/t3?,4-,5+,6-,8-/m1/s1.
What are the key properties of 6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one?
6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one has a molecular weight of 373.12 g/mol, XLogP of -1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-4,5-dihydropyrimidin-2-one is sourced from PubChem (CID 122130544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).