propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C29H44N6O8 — CID 90075177

About propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 90075177) has the molecular formula C29H44N6O8 and a molecular weight of 604.71 g/mol. Its IUPAC name is propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
• PubChem CID: 90075177
• Molecular Formula: C29H44N6O8
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.32
• IUPAC Name: propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](c2c[nH]c3c(N)ncnc23)N1C(=O)OC(C)C
• InChI: InChI=1S/C29H44N6O8/c1-14(2)10-17(34-26(37)43-28(5,6)7)25(36)39-12-18-22-23(42-29(8,9)41-22)21(35(18)27(38)40-15(3)4)16-11-31-20-19(16)32-13-33-24(20)30/h11,13-15,17-18,21-23,31H,10,12H2,1-9H3,(H,34,37)(H2,30,32,33)/t17-,18+,21-,22+,23-/m0/s1
• InChIKey: FZRGLFBORTXLJW-PHXJMUFTSA-N
• XLogP: 3.81
• TPSA: 180.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The IUPAC name of propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 90075177) is propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

What is the SMILES notation for propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The canonical SMILES for propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](c2c[nH]c3c(N)ncnc23)N1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

The InChIKey is FZRGLFBORTXLJW-PHXJMUFTSA-N. The full InChI is InChI=1S/C29H44N6O8/c1-14(2)10-17(34-26(37)43-28(5,6)7)25(36)39-12-18-22-23(42-29(8,9)41-22)21(35(18)27(38)40-15(3)4)16-11-31-20-19(16)32-13-33-24(20)30/h11,13-15,17-18,21-23,31H,10,12H2,1-9H3,(H,34,37)(H2,30,32,33)/t17-,18+,21-,22+,23-/m0/s1.

What are the key properties of propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?

propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3aS,4S,6R,6aR)-4-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-2,2-dimethyl-6-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90075177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).