methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C24H39N7O7 — CID 10626208

About methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 10626208) has the molecular formula C24H39N7O7 and a molecular weight of 537.62 g/mol. Its IUPAC name is methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 10626208
• Molecular Formula: C24H39N7O7
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.29
• IUPAC Name: methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COC(=O)C(CCN(C)C[C@H]1O[C@@H](N2C=NC3C(N)=NC=NC32)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H39N7O7/c1-23(2,3)38-22(33)29-13(21(32)34-7)8-9-30(6)10-14-16-17(37-24(4,5)36-16)20(35-14)31-12-28-15-18(25)26-11-27-19(15)31/h11-17,19-20H,8-10H2,1-7H3,(H,29,33)(H2,25,26,27)/t13?,14-,15?,16-,17-,19?,20-/m1/s1
• InChIKey: QZGMBFJBLJIYLD-MKKSQOSMSA-N
• XLogP: 0.06
• TPSA: 161.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 10626208) is methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCN(C)C[C@H]1O[C@@H](N2C=NC3C(N)=NC=NC32)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is QZGMBFJBLJIYLD-MKKSQOSMSA-N. The full InChI is InChI=1S/C24H39N7O7/c1-23(2,3)38-22(33)29-13(21(32)34-7)8-9-30(6)10-14-16-17(37-24(4,5)36-16)20(35-14)31-12-28-15-18(25)26-11-27-19(15)31/h11-17,19-20H,8-10H2,1-7H3,(H,29,33)(H2,25,26,27)/t13?,14-,15?,16-,17-,19?,20-/m1/s1.

What are the key properties of methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 537.62 g/mol, XLogP of 0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 10626208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).