(2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C19H19FN4O13 — CID 10324708

About (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 10324708) has the molecular formula C19H19FN4O13 and a molecular weight of 530.37 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 10324708
• Molecular Formula: C19H19FN4O13
• Molecular Weight: 530.37 g/mol
• Exact Mass: 530.09
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(NCn1cc(F)c(=O)[nH]c1=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C19H19FN4O13/c20-8-4-23(18(31)22-15(8)28)6-21-19(32)35-5-7-1-2-10(9(3-7)24(33)34)36-17-13(27)11(25)12(26)14(37-17)16(29)30/h1-4,11-14,17,25-27H,5-6H2,(H,21,32)(H,29,30)(H,22,28,31)/t11-,12-,13+,14-,17+/m0/s1
• InChIKey: ZXCYOUVNIGWZAI-JEJJNBGPSA-N
• XLogP: -2.26
• TPSA: 252.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 10324708) is (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(NCn1cc(F)c(=O)[nH]c1=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is ZXCYOUVNIGWZAI-JEJJNBGPSA-N. The full InChI is InChI=1S/C19H19FN4O13/c20-8-4-23(18(31)22-15(8)28)6-21-19(32)35-5-7-1-2-10(9(3-7)24(33)34)36-17-13(27)11(25)12(26)14(37-17)16(29)30/h1-4,11-14,17,25-27H,5-6H2,(H,21,32)(H,29,30)(H,22,28,31)/t11-,12-,13+,14-,17+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 530.37 g/mol, XLogP of -2.26, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methylcarbamoyloxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10324708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).