tert-butyl (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

C30H46N6O8 — CID 90008554

About tert-butyl (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

tert-butyl (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 90008554) has the molecular formula C30H46N6O8 and a molecular weight of 618.73 g/mol. Its IUPAC name is tert-butyl (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: tert-butyl (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: 90008554
• Molecular Formula: C30H46N6O8
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.34
• IUPAC Name: tert-butyl (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)C
• InChI: InChI=1S/C30H46N6O8/c1-15(2)11-17(35-26(38)43-28(3,4)5)25(37)40-13-18-22-23(42-30(9,10)41-22)21(36(18)27(39)44-29(6,7)8)16-12-32-20-19(16)33-14-34-24(20)31/h12,14-15,17-18,21-23,32H,11,13H2,1-10H3,(H,35,38)(H2,31,33,34)/t17-,18+,21-,22+,23-/m0/s1
• InChIKey: BBQCSTURKKAQAQ-PHXJMUFTSA-N
• XLogP: 4.20
• TPSA: 180.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	4.20
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 tert-butyl (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 tert-butyl (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 90008554) is tert-butyl (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 tert-butyl (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 tert-butyl (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)C.

What is the InChIKey of tert-butyl (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 BBQCSTURKKAQAQ-PHXJMUFTSA-N. The full InChI is InChI=1S/C30H46N6O8/c1-15(2)11-17(35-26(38)43-28(3,4)5)25(37)40-13-18-22-23(42-30(9,10)41-22)21(36(18)27(39)44-29(6,7)8)16-12-32-20-19(16)33-14-34-24(20)31/h12,14-15,17-18,21-23,32H,11,13H2,1-10H3,(H,35,38)(H2,31,33,34)/t17-,18+,21-,22+,23-/m0/s1.

What are the key properties of tert-butyl (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?

tert-butyl (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 618.73 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (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 90008554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).