1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione

C28H47FN2O6 — CID 118431345

IUPAC1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
SMILESCCCCCCCCCC1(CCCCCCCCC)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C28H47FN2O6/c1-3-5-7-9-11-13-15-17-28(18-16-14-12-10-8-6-4-2)36-23-22(20-32)35-26(24(23)37-28)31-19-21(29)25(33)30-27(31)34/h19,22-24,26,32H,3-18,20H2,1-2H3,(H,30,33,34)/t22-,23-,24+,26-/m1/s1
InChIKeyUABMWCZYGDMIGM-QJXQVQFTSA-N
MW526.69 g/mol
LogP5.33
Rot. Bonds18

About 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione

1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 118431345) has the molecular formula C28H47FN2O6 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID118431345
Molecular FormulaC28H47FN2O6
Molecular Weight526.69 g/mol
Exact Mass526.34
IUPAC Name1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
SMILESCCCCCCCCCC1(CCCCCCCCC)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C28H47FN2O6/c1-3-5-7-9-11-13-15-17-28(18-16-14-12-10-8-6-4-2)36-23-22(20-32)35-26(24(23)37-28)31-19-21(29)25(33)30-27(31)34/h19,22-24,26,32H,3-18,20H2,1-2H3,(H,30,33,34)/t22-,23-,24+,26-/m1/s1
InChIKeyUABMWCZYGDMIGM-QJXQVQFTSA-N
XLogP5.33
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione (CID 118431345) is 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione is CCCCCCCCCC1(CCCCCCCCC)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is UABMWCZYGDMIGM-QJXQVQFTSA-N. The full InChI is InChI=1S/C28H47FN2O6/c1-3-5-7-9-11-13-15-17-28(18-16-14-12-10-8-6-4-2)36-23-22(20-32)35-26(24(23)37-28)31-19-21(29)25(33)30-27(31)34/h19,22-24,26,32H,3-18,20H2,1-2H3,(H,30,33,34)/t22-,23-,24+,26-/m1/s1.
What are the key properties of 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 526.69 g/mol, XLogP of 5.33, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-di(nonyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 118431345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).