(2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C21H29FN2O14 — CID 10007776

About (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 10007776) has the molecular formula C21H29FN2O14 and a molecular weight of 552.46 g/mol. Its IUPAC name is (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 10007776
• Molecular Formula: C21H29FN2O14
• Molecular Weight: 552.46 g/mol
• Exact Mass: 552.16
• IUPAC Name: (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@H](O)CO)O1)O[C@H]2n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C21H29FN2O14/c1-20(2)36-13-10(35-17(15(13)37-20)24-4-7(22)16(30)23-19(24)33)6-34-21(18(31)32)3-8(26)11(28)14(38-21)12(29)9(27)5-25/h4,8-15,17,25-29H,3,5-6H2,1-2H3,(H,31,32)(H,23,30,33)/t8-,9+,10+,11+,12-,13+,14+,15+,17+,21-/m0/s1
• InChIKey: NPDVAOZQHGTZIO-RYPDFWLMSA-N
• XLogP: -3.88
• TPSA: 239.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 10007776) is (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[C@@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@@H](O)[C@H](O)CO)O1)O[C@H]2n1cc(F)c(=O)[nH]c1=O.

What is the InChIKey of (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is NPDVAOZQHGTZIO-RYPDFWLMSA-N. The full InChI is InChI=1S/C21H29FN2O14/c1-20(2)36-13-10(35-17(15(13)37-20)24-4-7(22)16(30)23-19(24)33)6-34-21(18(31)32)3-8(26)11(28)14(38-21)12(29)9(27)5-25/h4,8-15,17,25-29H,3,5-6H2,1-2H3,(H,31,32)(H,23,30,33)/t8-,9+,10+,11+,12-,13+,14+,15+,17+,21-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 552.46 g/mol, XLogP of -3.88, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-2-[[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4,5-dihydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 10007776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).