(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione

C76H128Br2N13O17P5S — CID 157307697

About (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione

(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione (PubChem CID 157307697) has the molecular formula C76H128Br2N13O17P5S and a molecular weight of 1842.68 g/mol. Its IUPAC name is (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione.

Molecular Properties

• Compound Name: (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione
• PubChem CID: 157307697
• Molecular Formula: C76H128Br2N13O17P5S
• Molecular Weight: 1842.68 g/mol
• Exact Mass: 1839.63
• IUPAC Name: (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione
• SMILES: C=C1C=C(N)C(Br)=CN1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1N=C(N)C(Br)=CN1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1N=C(N)C(CCO)=CN1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1N=C(N)C(OC)=CN1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1OC.C=P(C)(C)CC[C@H]1OC(c2cn(C)c(=S)nc2C)[C@H](O)[C@@H]1O
• InChI: InChI=1S/2C16H28N3O4P.C15H24BrN2O3P.C15H25N2O3PS.C14H23BrN3O3P/c1-10-18-15(17)12(21-2)9-19(10)16-14(22-3)13(20)11(23-16)7-8-24(4,5)6;1-10-18-15(17)11(5-7-20)9-19(10)16-14(22)13(21)12(23-16)6-8-24(2,3)4;1-9-7-11(17)10(16)8-18(9)15-14(20)13(19)12(21-15)5-6-22(2,3)4;1-9-10(8-17(2)15(22)16-9)14-13(19)12(18)11(20-14)6-7-21(3,4)5;1-8-17-13(16)9(15)7-18(8)14-12(20)11(19)10(21-14)5-6-22(2,3)4/h9,11,13-14,16,20H,1,4,7-8H2,2-3,5-6H3,(H2,17,18);9,12-14,16,20-22H,1-2,5-8H2,3-4H3,(H2,17,18);7-8,12-15,19-20H,1-2,5-6,17H2,3-4H3;8,11-14,18-19H,3,6-7H2,1-2,4-5H3;7,10-12,14,19-20H,1-2,5-6H2,3-4H3,(H2,16,17)/t11-,13-,14-,16?;12-,13-,14-,16?;12-,13-,14-,15?;11-,12-,13-,14?;10-,11-,12-,14?/m11111/s1
• InChIKey: BCRHLWIEDULJTR-VMMGSXNMSA-N
• XLogP: 4.83
• TPSA: 438.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione?

The IUPAC name of (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione (CID 157307697) is (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione.

What is the SMILES notation for (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione?

The canonical SMILES for (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione is C=C1C=C(N)C(Br)=CN1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1N=C(N)C(Br)=CN1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1N=C(N)C(CCO)=CN1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1O.C=C1N=C(N)C(OC)=CN1C1O[C@H](CCP(=C)(C)C)[C@@H](O)[C@H]1OC.C=P(C)(C)CC[C@H]1OC(c2cn(C)c(=S)nc2C)[C@H](O)[C@@H]1O.

What is the InChIKey of (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione?

The InChIKey is BCRHLWIEDULJTR-VMMGSXNMSA-N. The full InChI is InChI=1S/2C16H28N3O4P.C15H24BrN2O3P.C15H25N2O3PS.C14H23BrN3O3P/c1-10-18-15(17)12(21-2)9-19(10)16-14(22-3)13(20)11(23-16)7-8-24(4,5)6;1-10-18-15(17)11(5-7-20)9-19(10)16-14(22)13(21)12(23-16)6-8-24(2,3)4;1-9-7-11(17)10(16)8-18(9)15-14(20)13(19)12(21-15)5-6-22(2,3)4;1-9-10(8-17(2)15(22)16-9)14-13(19)12(18)11(20-14)6-7-21(3,4)5;1-8-17-13(16)9(15)7-18(8)14-12(20)11(19)10(21-14)5-6-22(2,3)4/h9,11,13-14,16,20H,1,4,7-8H2,2-3,5-6H3,(H2,17,18);9,12-14,16,20-22H,1-2,5-8H2,3-4H3,(H2,17,18);7-8,12-15,19-20H,1-2,5-6,17H2,3-4H3;8,11-14,18-19H,3,6-7H2,1-2,4-5H3;7,10-12,14,19-20H,1-2,5-6H2,3-4H3,(H2,16,17)/t11-,13-,14-,16?;12-,13-,14-,16?;12-,13-,14-,15?;11-,12-,13-,14?;10-,11-,12-,14?/m11111/s1.

What are the key properties of (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione?

(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione has a molecular weight of 1842.68 g/mol, XLogP of 4.83, 24 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-2-(4-amino-5-bromo-2-methylidene-1-pyridinyl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-(4-amino-5-bromo-2-methylidenepyrimidin-1-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(3R,4S,5R)-2-[4-amino-5-(2-hydroxyethyl)-2-methylidenepyrimidin-1-yl]-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol;(2R,3R,4R)-5-(4-amino-5-methoxy-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methoxyoxolan-3-ol;5-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1,4-dimethylpyrimidine-2-thione is sourced from PubChem (CID 157307697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).