1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one

C19H32N3O4PS — CID 118682036

About 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one

1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 118682036) has the molecular formula C19H32N3O4PS and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 118682036
• Molecular Formula: C19H32N3O4PS
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.19
• IUPAC Name: 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one
• SMILES: C=P(C)(C)CCC1OC(n2cc(CNCC=C(C)C)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H32N3O4PS/c1-12(2)6-8-20-10-13-11-22(19(28)21-17(13)25)18-16(24)15(23)14(26-18)7-9-27(3,4)5/h6,11,14-16,18,20,23-24H,3,7-10H2,1-2,4-5H3,(H,21,25,28)/t14?,15-,16-,18?/m1/s1
• InChIKey: VPCPLYQIDZRBLW-GARNVTTQSA-N
• XLogP: 1.68
• TPSA: 99.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one (CID 118682036) is 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one is C=P(C)(C)CCC1OC(n2cc(CNCC=C(C)C)c(=O)[nH]c2=S)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one?

The InChIKey is VPCPLYQIDZRBLW-GARNVTTQSA-N. The full InChI is InChI=1S/C19H32N3O4PS/c1-12(2)6-8-20-10-13-11-22(19(28)21-17(13)25)18-16(24)15(23)14(26-18)7-9-27(3,4)5/h6,11,14-16,18,20,23-24H,3,7-10H2,1-2,4-5H3,(H,21,25,28)/t14?,15-,16-,18?/m1/s1.

What are the key properties of 1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one?

1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 429.52 g/mol, XLogP of 1.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-[(3-methylbut-2-enylamino)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 118682036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).