4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one

C11H18FN3O4 — CID 121429428

IUPAC4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one
SMILESCCC(CO)[C@@H](O)[C@H](F)[C@@H](O)n1ccc(N)nc1=O
InChIInChI=1S/C11H18FN3O4/c1-2-6(5-16)9(17)8(12)10(18)15-4-3-7(13)14-11(15)19/h3-4,6,8-10,16-18H,2,5H2,1H3,(H2,13,14,19)/t6?,8-,9+,10+/m0/s1
InChIKeyNHBXCWMJBCQRSQ-OMMUKZPPSA-N
MW275.28 g/mol
LogP-0.97
Rot. Bonds6

About 4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one

4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one (PubChem CID 121429428) has the molecular formula C11H18FN3O4 and a molecular weight of 275.28 g/mol. Its IUPAC name is 4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one
PubChem CID121429428
Molecular FormulaC11H18FN3O4
Molecular Weight275.28 g/mol
Exact Mass275.13
IUPAC Name4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one
SMILESCCC(CO)[C@@H](O)[C@H](F)[C@@H](O)n1ccc(N)nc1=O
InChIInChI=1S/C11H18FN3O4/c1-2-6(5-16)9(17)8(12)10(18)15-4-3-7(13)14-11(15)19/h3-4,6,8-10,16-18H,2,5H2,1H3,(H2,13,14,19)/t6?,8-,9+,10+/m0/s1
InChIKeyNHBXCWMJBCQRSQ-OMMUKZPPSA-N
XLogP-0.97
TPSA121.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one (CID 121429428) is 4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one is CCC(CO)[C@@H](O)[C@H](F)[C@@H](O)n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one?
The InChIKey is NHBXCWMJBCQRSQ-OMMUKZPPSA-N. The full InChI is InChI=1S/C11H18FN3O4/c1-2-6(5-16)9(17)8(12)10(18)15-4-3-7(13)14-11(15)19/h3-4,6,8-10,16-18H,2,5H2,1H3,(H2,13,14,19)/t6?,8-,9+,10+/m0/s1.
What are the key properties of 4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one?
4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one has a molecular weight of 275.28 g/mol, XLogP of -0.97, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1R,2S,3R,4S)-2-fluoro-1,3-dihydroxy-4-(hydroxymethyl)hexyl]pyrimidin-2-one is sourced from PubChem (CID 121429428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).