tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C28H44N8O10 — CID 154277937

About tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 154277937) has the molecular formula C28H44N8O10 and a molecular weight of 652.71 g/mol. Its IUPAC name is tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 154277937
• Molecular Formula: C28H44N8O10
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.32
• IUPAC Name: tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N(CCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H44N8O10/c1-14(2)20(39)32-24-31-19-16(21(40)33-24)30-13-36(19)22-18(17(38)15(12-37)44-22)43-11-9-10-35(26(42)46-28(6,7)8)23(29)34-25(41)45-27(3,4)5/h13-15,17-18,22,37-38H,9-12H2,1-8H3,(H2,29,34,41)(H2,31,32,33,39,40)/t15-,17-,18-,22-/m1/s1
• InChIKey: JRBRINFOUZXQSY-UVLLPENVSA-N
• XLogP: 1.44
• TPSA: 243.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 154277937) is tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)N(CCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is JRBRINFOUZXQSY-UVLLPENVSA-N. The full InChI is InChI=1S/C28H44N8O10/c1-14(2)20(39)32-24-31-19-16(21(40)33-24)30-13-36(19)22-18(17(38)15(12-37)44-22)43-11-9-10-35(26(42)46-28(6,7)8)23(29)34-25(41)45-27(3,4)5/h13-15,17-18,22,37-38H,9-12H2,1-8H3,(H2,29,34,41)(H2,31,32,33,39,40)/t15-,17-,18-,22-/m1/s1.

What are the key properties of tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 652.71 g/mol, XLogP of 1.44, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 154277937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).