4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one

C22H38FN3O5 — CID 90339254

IUPAC4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one
SMILESCCCCOCc1cn([C@@H]2O[C@H](COCCCC)C(OCCCC)[C@@H]2F)c(=O)nc1N
InChIInChI=1S/C22H38FN3O5/c1-4-7-10-28-14-16-13-26(22(27)25-20(16)24)21-18(23)19(30-12-9-6-3)17(31-21)15-29-11-8-5-2/h13,17-19,21H,4-12,14-15H2,1-3H3,(H2,24,25,27)/t17-,18+,19?,21-/m1/s1
InChIKeyLYMUKOMXFONRAM-KXZRCVDZSA-N
MW443.56 g/mol
LogP3.38
Rot. Bonds15

About 4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one

4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one (PubChem CID 90339254) has the molecular formula C22H38FN3O5 and a molecular weight of 443.56 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one
PubChem CID90339254
Molecular FormulaC22H38FN3O5
Molecular Weight443.56 g/mol
Exact Mass443.28
IUPAC Name4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one
SMILESCCCCOCc1cn([C@@H]2O[C@H](COCCCC)C(OCCCC)[C@@H]2F)c(=O)nc1N
InChIInChI=1S/C22H38FN3O5/c1-4-7-10-28-14-16-13-26(22(27)25-20(16)24)21-18(23)19(30-12-9-6-3)17(31-21)15-29-11-8-5-2/h13,17-19,21H,4-12,14-15H2,1-3H3,(H2,24,25,27)/t17-,18+,19?,21-/m1/s1
InChIKeyLYMUKOMXFONRAM-KXZRCVDZSA-N
XLogP3.38
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,5R)-4-pentoxy-5-(pentoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 69432831
[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357378
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 22792056
(2R,3R,4R,5S)-3,5-dibutoxy-2-(butoxymethyl)-4-fluoro-6-methylideneoxane
CID 67522411
9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 67644397
4-(15N)azanyl-1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-2-oxo(315N)pyrimidine-5-carbaldehyde
CID 131709880
[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875350
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
pentyl 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxylate
CID 150945404
[(2R,3S,4R,5R)-5-(4-amino-5-ethenyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-ethoxypropyl carbonate
CID 56625179
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1-phenylpropoxymethyl)pyrimidin-2-one
CID 170766000

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one (CID 90339254) is 4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one is CCCCOCc1cn([C@@H]2O[C@H](COCCCC)C(OCCCC)[C@@H]2F)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one?
The InChIKey is LYMUKOMXFONRAM-KXZRCVDZSA-N. The full InChI is InChI=1S/C22H38FN3O5/c1-4-7-10-28-14-16-13-26(22(27)25-20(16)24)21-18(23)19(30-12-9-6-3)17(31-21)15-29-11-8-5-2/h13,17-19,21H,4-12,14-15H2,1-3H3,(H2,24,25,27)/t17-,18+,19?,21-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one?
4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one has a molecular weight of 443.56 g/mol, XLogP of 3.38, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]-5-(butoxymethyl)pyrimidin-2-one is sourced from PubChem (CID 90339254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).