[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C21H31N3O8 — CID 70858565

About [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 70858565) has the molecular formula C21H31N3O8 and a molecular weight of 453.49 g/mol. Its IUPAC name is [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• PubChem CID: 70858565
• Molecular Formula: C21H31N3O8
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.21
• IUPAC Name: [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCC1O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
• InChI: InChI=1S/C21H31N3O8/c1-10(2)18(25)29-9-13-15(31-19(26)11(3)4)16(32-20(27)12(5)6)17(30-13)24-8-7-14(22)23-21(24)28/h7-8,10-13,15-17H,9H2,1-6H3,(H2,22,23,28)/t13?,15-,16-,17-/m1/s1
• InChIKey: LXVIIZSREYEJFA-SDAGNLPFSA-N
• XLogP: 1.06
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
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 [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The IUPAC name of [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 70858565) is [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OCC1O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.

What is the InChIKey of [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

The InChIKey is LXVIIZSREYEJFA-SDAGNLPFSA-N. The full InChI is InChI=1S/C21H31N3O8/c1-10(2)18(25)29-9-13-15(31-19(26)11(3)4)16(32-20(27)12(5)6)17(30-13)24-8-7-14(22)23-21(24)28/h7-8,10-13,15-17H,9H2,1-6H3,(H2,22,23,28)/t13?,15-,16-,17-/m1/s1.

What are the key properties of [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?

[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 453.49 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 70858565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).