1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H16FN3O6 — CID 146189972

IUPAC1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(NF)[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H16FN3O6/c1-5(14-12)11(20)8(18)6(4-16)21-9(11)15-3-2-7(17)13-10(15)19/h2-3,5-6,8-9,14,16,18,20H,4H2,1H3,(H,13,17,19)/t5?,6-,8-,9-,11-/m1/s1
InChIKeySNMZXVJIMITVLX-NWZZVCMHSA-N
MW305.26 g/mol
LogP-2.62
Rot. Bonds4

About 1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 146189972) has the molecular formula C11H16FN3O6 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID146189972
Molecular FormulaC11H16FN3O6
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(NF)[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H16FN3O6/c1-5(14-12)11(20)8(18)6(4-16)21-9(11)15-3-2-7(17)13-10(15)19/h2-3,5-6,8-9,14,16,18,20H,4H2,1H3,(H,13,17,19)/t5?,6-,8-,9-,11-/m1/s1
InChIKeySNMZXVJIMITVLX-NWZZVCMHSA-N
XLogP-2.62
TPSA136.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 5-2.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 146189972) is 1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC(NF)[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SNMZXVJIMITVLX-NWZZVCMHSA-N. The full InChI is InChI=1S/C11H16FN3O6/c1-5(14-12)11(20)8(18)6(4-16)21-9(11)15-3-2-7(17)13-10(15)19/h2-3,5-6,8-9,14,16,18,20H,4H2,1H3,(H,13,17,19)/t5?,6-,8-,9-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 305.26 g/mol, XLogP of -2.62, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-[1-(fluoroamino)ethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 146189972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).