2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate

C74H77N19O20 — CID 157289054

About 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate

2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate (PubChem CID 157289054) has the molecular formula C74H77N19O20 and a molecular weight of 1552.54 g/mol. Its IUPAC name is 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
• PubChem CID: 157289054
• Molecular Formula: C74H77N19O20
• Molecular Weight: 1552.54 g/mol
• Exact Mass: 1551.56
• IUPAC Name: 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/C1OC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C2OC(C)(C)OC12.COC(=O)CCC1OC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C2OC(C)(C)OC12.O=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(C(=O)NC(CO)C(=O)O)C2OC(Cc3ccccc3)OC21
• InChI: InChI=1S/C28H27N7O8.C23H26N6O6.C23H24N6O6/c36-12-17(27(38)39)33-25(37)21-20-22(42-18(41-20)11-15-7-3-1-4-8-15)26(43-21)35-14-31-19-23(29-13-30-24(19)35)34-28(40)32-16-9-5-2-6-10-16;2*1-23(2)34-17-14(9-10-15(30)32-3)33-21(18(17)35-23)29-12-26-16-19(24-11-25-20(16)29)28-22(31)27-13-7-5-4-6-8-13/h1-10,13-14,17-18,20-22,26,36H,11-12H2,(H,33,37)(H,38,39)(H2,29,30,32,34,40);4-8,11-12,14,17-18,21H,9-10H2,1-3H3,(H2,24,25,27,28,31);4-12,14,17-18,21H,1-3H3,(H2,24,25,27,28,31)/b;;10-9+
• InChIKey: BAOUMBSXNZRJSH-OISJLWGESA-N
• XLogP: 6.74
• TPSA: 476.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1552.54
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?

The IUPAC name of 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate (CID 157289054) is 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate.

What is the SMILES notation for 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?

The canonical SMILES for 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate is COC(=O)/C=C/C1OC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C2OC(C)(C)OC12.COC(=O)CCC1OC(n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)C2OC(C)(C)OC12.O=C(Nc1ccccc1)Nc1ncnc2c1ncn2C1OC(C(=O)NC(CO)C(=O)O)C2OC(Cc3ccccc3)OC21.

What is the InChIKey of 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?

The InChIKey is BAOUMBSXNZRJSH-OISJLWGESA-N. The full InChI is InChI=1S/C28H27N7O8.C23H26N6O6.C23H24N6O6/c36-12-17(27(38)39)33-25(37)21-20-22(42-18(41-20)11-15-7-3-1-4-8-15)26(43-21)35-14-31-19-23(29-13-30-24(19)35)34-28(40)32-16-9-5-2-6-10-16;2*1-23(2)34-17-14(9-10-15(30)32-3)33-21(18(17)35-23)29-12-26-16-19(24-11-25-20(16)29)28-22(31)27-13-7-5-4-6-8-13/h1-10,13-14,17-18,20-22,26,36H,11-12H2,(H,33,37)(H,38,39)(H2,29,30,32,34,40);4-8,11-12,14,17-18,21H,9-10H2,1-3H3,(H2,24,25,27,28,31);4-12,14,17-18,21H,1-3H3,(H2,24,25,27,28,31)/b;;10-9+.

What are the key properties of 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?

2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate has a molecular weight of 1552.54 g/mol, XLogP of 6.74, 20 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-benzyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]-3-hydroxypropanoic acid;methyl 3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate;methyl (E)-3-[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate is sourced from PubChem (CID 157289054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).