[[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate

C20H32FN3O6 — CID 123633111

IUPAC[[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate
SMILESCC1C(F)C(O)C(CO)OC1n1ccc(NOC(=O)C(C)(C)CC(C)(C)C)nc1=O
InChIInChI=1S/C20H32FN3O6/c1-11-14(21)15(26)12(9-25)29-16(11)24-8-7-13(22-18(24)28)23-30-17(27)20(5,6)10-19(2,3)4/h7-8,11-12,14-16,25-26H,9-10H2,1-6H3,(H,22,23,28)
InChIKeyXFYVHJLDUSVKHC-UHFFFAOYSA-N
MW429.49 g/mol
LogP1.80
Rot. Bonds6

About [[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate

[[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate (PubChem CID 123633111) has the molecular formula C20H32FN3O6 and a molecular weight of 429.49 g/mol. Its IUPAC name is [[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Name[[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate
PubChem CID123633111
Molecular FormulaC20H32FN3O6
Molecular Weight429.49 g/mol
Exact Mass429.23
IUPAC Name[[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate
SMILESCC1C(F)C(O)C(CO)OC1n1ccc(NOC(=O)C(C)(C)CC(C)(C)C)nc1=O
InChIInChI=1S/C20H32FN3O6/c1-11-14(21)15(26)12(9-25)29-16(11)24-8-7-13(22-18(24)28)23-30-17(27)20(5,6)10-19(2,3)4/h7-8,11-12,14-16,25-26H,9-10H2,1-6H3,(H,22,23,28)
InChIKeyXFYVHJLDUSVKHC-UHFFFAOYSA-N
XLogP1.80
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate
CID 176614552
1-[(2R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(methylamino)pyrimidin-2-one
CID 122450152
[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate
CID 121439287
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate
CID 171378308
1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 174025289
N-[1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-6-methoxypyridine-3-carboxamide
CID 150568808
[[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate
CID 163770217
[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate
CID 137432663
prop-2-enyl N-[1-[(2R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 91452016
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,3,3-trifluoropropanamide
CID 170902536
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(prop-2-ynylamino)pyrimidin-2-one
CID 158523456

Frequently Asked Questions

What is the IUPAC name of [[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate?
The IUPAC name of [[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate (CID 123633111) is [[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for [[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate?
The canonical SMILES for [[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate is CC1C(F)C(O)C(CO)OC1n1ccc(NOC(=O)C(C)(C)CC(C)(C)C)nc1=O.
What is the InChIKey of [[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate?
The InChIKey is XFYVHJLDUSVKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O6/c1-11-14(21)15(26)12(9-25)29-16(11)24-8-7-13(22-18(24)28)23-30-17(27)20(5,6)10-19(2,3)4/h7-8,11-12,14-16,25-26H,9-10H2,1-6H3,(H,22,23,28).
What are the key properties of [[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate?
[[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate has a molecular weight of 429.49 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[4-fluoro-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]-2-oxopyrimidin-4-yl]amino] 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 123633111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).