6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea

C77H72Cl2FN21O20 — CID 159563535

About 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea

6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea (PubChem CID 159563535) has the molecular formula C77H72Cl2FN21O20 and a molecular weight of 1701.45 g/mol. Its IUPAC name is 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
• PubChem CID: 159563535
• Molecular Formula: C77H72Cl2FN21O20
• Molecular Weight: 1701.45 g/mol
• Exact Mass: 1699.46
• IUPAC Name: 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
• SMILES: CC1(C)OC2C(COc3nc(Cl)c(F)cc3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1.CC1(C)OC2C(COc3ncc(C(=O)O)cc3Cl)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1.CC1(C)OC2C(COc3ncccc3O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1
• InChI: InChI=1S/C26H23ClFN7O7.C26H24ClN7O7.C25H25N7O6/c1-26(2)41-17-15(9-39-22-13(24(36)37)8-14(28)19(27)33-22)40-23(18(17)42-26)35-11-31-16-20(29-10-30-21(16)35)34-25(38)32-12-6-4-3-5-7-12;1-26(2)40-18-16(10-38-22-15(27)8-13(9-28-22)24(35)36)39-23(19(18)41-26)34-12-31-17-20(29-11-30-21(17)34)33-25(37)32-14-6-4-3-5-7-14;1-25(2)37-18-16(11-35-22-15(33)9-6-10-26-22)36-23(19(18)38-25)32-13-29-17-20(27-12-28-21(17)32)31-24(34)30-14-7-4-3-5-8-14/h3-8,10-11,15,17-18,23H,9H2,1-2H3,(H,36,37)(H2,29,30,32,34,38);3-9,11-12,16,18-19,23H,10H2,1-2H3,(H,35,36)(H2,29,30,32,33,37);3-10,12-13,16,18-19,23,33H,11H2,1-2H3,(H2,27,28,30,31,34)
• InChIKey: MGXPDMPNOHJFST-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 498.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1701.45
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea?

The IUPAC name of 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea (CID 159563535) is 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea.

What is the SMILES notation for 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea?

The canonical SMILES for 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea is CC1(C)OC2C(COc3nc(Cl)c(F)cc3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1.CC1(C)OC2C(COc3ncc(C(=O)O)cc3Cl)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1.CC1(C)OC2C(COc3ncccc3O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1.

What is the InChIKey of 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea?

The InChIKey is MGXPDMPNOHJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7O7.C26H24ClN7O7.C25H25N7O6/c1-26(2)41-17-15(9-39-22-13(24(36)37)8-14(28)19(27)33-22)40-23(18(17)42-26)35-11-31-16-20(29-10-30-21(16)35)34-25(38)32-12-6-4-3-5-7-12;1-26(2)40-18-16(10-38-22-15(27)8-13(9-28-22)24(35)36)39-23(19(18)41-26)34-12-31-17-20(29-11-30-21(17)34)33-25(37)32-14-6-4-3-5-7-14;1-25(2)37-18-16(11-35-22-15(33)9-6-10-26-22)36-23(19(18)38-25)32-13-29-17-20(27-12-28-21(17)32)31-24(34)30-14-7-4-3-5-8-14/h3-8,10-11,15,17-18,23H,9H2,1-2H3,(H,36,37)(H2,29,30,32,34,38);3-9,11-12,16,18-19,23H,10H2,1-2H3,(H,35,36)(H2,29,30,32,33,37);3-10,12-13,16,18-19,23,33H,11H2,1-2H3,(H2,27,28,30,31,34).

What are the key properties of 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea?

6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea has a molecular weight of 1701.45 g/mol, XLogP of 10.63, 20 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea is sourced from PubChem (CID 159563535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).