methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate

About methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate

methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate (PubChem CID 135423976) has the molecular formula C20H31N5O7Si and a molecular weight of 481.58 g/mol. Its IUPAC name is methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Name	methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate
PubChem CID	135423976
Molecular Formula	C20H31N5O7Si
Molecular Weight	481.58 g/mol
Exact Mass	481.20
IUPAC Name	methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate
SMILES	COC(=O)[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(C)=O)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChI	InChI=1S/C20H31N5O7Si/c1-11(27)22-18-23-15-14(16(28)24-18)21-10-25(15)13-8-12(32-33(6,7)19(2,3)4)20(9-26,31-13)17(29)30-5/h10,12-13,26H,8-9H2,1-7H3,(H2,22,23,24,27,28)/t12-,13+,20+/m0/s1
InChIKey	CDDGUPCMFIMSBU-MRRFBWAASA-N
XLogP	1.29
TPSA	157.66 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate?

The IUPAC name of methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate (CID 135423976) is methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate is COC(=O)[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(C)=O)nc32)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate?

The InChIKey is CDDGUPCMFIMSBU-MRRFBWAASA-N. The full InChI is InChI=1S/C20H31N5O7Si/c1-11(27)22-18-23-15-14(16(28)24-18)21-10-25(15)13-8-12(32-33(6,7)19(2,3)4)20(9-26,31-13)17(29)30-5/h10,12-13,26H,8-9H2,1-7H3,(H2,22,23,24,27,28)/t12-,13+,20+/m0/s1.

What are the key properties of methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate?

methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate has a molecular weight of 481.58 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolane-2-carboxylate is sourced from PubChem (CID 135423976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).