5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one

C87H141ClFIN12O20P6 — CID 157358756

About 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one

5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one (PubChem CID 157358756) has the molecular formula C87H141ClFIN12O20P6 and a molecular weight of 2042.35 g/mol. Its IUPAC name is 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one
• PubChem CID: 157358756
• Molecular Formula: C87H141ClFIN12O20P6
• Molecular Weight: 2042.35 g/mol
• Exact Mass: 2040.75
• IUPAC Name: 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one
• SMILES: C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1C.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1Cl.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1F.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1I.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1OC.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1OC
• InChI: InChI=1S/2C15H25N2O4P.C15H25N2O3P.C14H22ClN2O3P.C14H22FN2O3P.C14H22IN2O3P/c2*1-9-10(8-16-15(19)17-9)13-14(20-2)12(18)11(21-13)6-7-22(3,4)5;1-9-13(18)12(6-7-21(3,4)5)20-14(9)11-8-16-15(19)17-10(11)2;3*1-8-9(7-16-14(19)17-8)13-11(15)12(18)10(20-13)5-6-21(2,3)4/h2*8,11-14,18H,1,3,6-7H2,2,4-5H3,(H2,16,17,19);8-9,12-14,18H,2-3,6-7H2,1,4-5H3,(H2,16,17,19);3*7,10-13,18H,1-2,5-6H2,3-4H3,(H2,16,17,19)/t2*11-,12-,13+,14-;9-,12-,13+,14-;3*10-,11-,12-,13+/m111111/s1
• InChIKey: BIJUTKZKLJTOQC-SVTNKFGASA-N
• XLogP: 7.96
• TPSA: 442.00 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.35
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one?

The IUPAC name of 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one (CID 157358756) is 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one.

What is the SMILES notation for 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one?

The canonical SMILES for 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one is C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1C.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1Cl.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1F.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1I.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1OC.C=C1NC(=O)NC=C1[C@@H]1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1OC.

What is the InChIKey of 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one?

The InChIKey is BIJUTKZKLJTOQC-SVTNKFGASA-N. The full InChI is InChI=1S/2C15H25N2O4P.C15H25N2O3P.C14H22ClN2O3P.C14H22FN2O3P.C14H22IN2O3P/c2*1-9-10(8-16-15(19)17-9)13-14(20-2)12(18)11(21-13)6-7-22(3,4)5;1-9-13(18)12(6-7-21(3,4)5)20-14(9)11-8-16-15(19)17-10(11)2;3*1-8-9(7-16-14(19)17-8)13-11(15)12(18)10(20-13)5-6-21(2,3)4/h2*8,11-14,18H,1,3,6-7H2,2,4-5H3,(H2,16,17,19);8-9,12-14,18H,2-3,6-7H2,1,4-5H3,(H2,16,17,19);3*7,10-13,18H,1-2,5-6H2,3-4H3,(H2,16,17,19)/t2*11-,12-,13+,14-;9-,12-,13+,14-;3*10-,11-,12-,13+/m111111/s1.

What are the key properties of 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one?

5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one has a molecular weight of 2042.35 g/mol, XLogP of 7.96, 26 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one is sourced from PubChem (CID 157358756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).