1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione

C16H25N2O5P — CID 118682055

About 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione

1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione (PubChem CID 118682055) has the molecular formula C16H25N2O5P and a molecular weight of 356.36 g/mol. Its IUPAC name is 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
• PubChem CID: 118682055
• Molecular Formula: C16H25N2O5P
• Molecular Weight: 356.36 g/mol
• Exact Mass: 356.15
• IUPAC Name: 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
• SMILES: C=CCc1cn(C2OC(CCP(=C)(C)C)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H25N2O5P/c1-5-6-10-9-18(16(22)17-14(10)21)15-13(20)12(19)11(23-15)7-8-24(2,3)4/h5,9,11-13,15,19-20H,1-2,6-8H2,3-4H3,(H,17,21,22)/t11?,12-,13-,15?/m1/s1
• InChIKey: KBKGFIZPZOXAFH-DNCHLWJUSA-N
• XLogP: -0.02
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.36
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione?

The IUPAC name of 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione (CID 118682055) is 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione is C=CCc1cn(C2OC(CCP(=C)(C)C)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione?

The InChIKey is KBKGFIZPZOXAFH-DNCHLWJUSA-N. The full InChI is InChI=1S/C16H25N2O5P/c1-5-6-10-9-18(16(22)17-14(10)21)15-13(20)12(19)11(23-15)7-8-24(2,3)4/h5,9,11-13,15,19-20H,1-2,6-8H2,3-4H3,(H,17,21,22)/t11?,12-,13-,15?/m1/s1.

What are the key properties of 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione?

1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 356.36 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 118682055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).