propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C70H95N6O27P3S2 — CID 157188762

About propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157188762) has the molecular formula C70H95N6O27P3S2 and a molecular weight of 1609.60 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 157188762
• Molecular Formula: C70H95N6O27P3S2
• Molecular Weight: 1609.60 g/mol
• Exact Mass: 1608.49
• IUPAC Name: propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@H](O)C1(C)O.CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H33N2O9P.2C23H31N2O9PS/c1-15(2)33-22(29)16(3)14-36(31,35-18-9-7-6-8-10-18)32-13-19-21(28)24(5,30)23(34-19)26-12-11-20(27)25-17(26)4;2*1-14(2)32-20(28)15(3)13-35(30,34-16-8-6-5-7-9-16)31-12-17-19(27)23(4,29)21(33-17)25-11-10-18(26)24-22(25)36/h6-12,15-16,19,21,23,28,30H,4,13-14H2,1-3,5H3,(H,25,27);2*5-11,14-15,17,19,21,27,29H,12-13H2,1-4H3,(H,24,26,36)/t16-,19-,21+,23-,24?,36-;15-,17-,19+,21-,23?,35?;15-,17-,19+,21-,23?,35+/m111/s1
• InChIKey: APLFKHWBSUUUIP-FOKCWWFRSA-N
• XLogP: 7.70
• TPSA: 442.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1609.60
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 157188762) is propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is C=C1NC(=O)C=CN1[C@@H]1O[C@H](CO[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@H](O)C1(C)O.CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)Oc1ccccc1.CC(C)OC(=O)[C@H](C)C[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(C)(O)[C@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is APLFKHWBSUUUIP-FOKCWWFRSA-N. The full InChI is InChI=1S/C24H33N2O9P.2C23H31N2O9PS/c1-15(2)33-22(29)16(3)14-36(31,35-18-9-7-6-8-10-18)32-13-19-21(28)24(5,30)23(34-19)26-12-11-20(27)25-17(26)4;2*1-14(2)32-20(28)15(3)13-35(30,34-16-8-6-5-7-9-16)31-12-17-19(27)23(4,29)21(33-17)25-11-10-18(26)24-22(25)36/h6-12,15-16,19,21,23,28,30H,4,13-14H2,1-3,5H3,(H,25,27);2*5-11,14-15,17,19,21,27,29H,12-13H2,1-4H3,(H,24,26,36)/t16-,19-,21+,23-,24?,36-;15-,17-,19+,21-,23?,35?;15-,17-,19+,21-,23?,35+/m111/s1.

What are the key properties of propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 1609.60 g/mol, XLogP of 7.70, 30 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157188762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).