4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one

C18H30IN3O4Si — CID 58060003

IUPAC4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one
SMILESC=CCOC1C[C@H](n2cc(I)c(N)nc2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30IN3O4Si/c1-7-8-24-13-9-15(22-10-12(19)16(20)21-17(22)23)26-14(13)11-25-27(5,6)18(2,3)4/h7,10,13-15H,1,8-9,11H2,2-6H3,(H2,20,21,23)/t13?,14-,15-/m1/s1
InChIKeyAOVLAYZOLKOZIK-JVIGXAJISA-N
MW507.45 g/mol
LogP3.31
Rot. Bonds7

About 4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one

4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one (PubChem CID 58060003) has the molecular formula C18H30IN3O4Si and a molecular weight of 507.45 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one
PubChem CID58060003
Molecular FormulaC18H30IN3O4Si
Molecular Weight507.45 g/mol
Exact Mass507.11
IUPAC Name4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one
SMILESC=CCOC1C[C@H](n2cc(I)c(N)nc2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H30IN3O4Si/c1-7-8-24-13-9-15(22-10-12(19)16(20)21-17(22)23)26-14(13)11-25-27(5,6)18(2,3)4/h7,10,13-15H,1,8-9,11H2,2-6H3,(H2,20,21,23)/t13?,14-,15-/m1/s1
InChIKeyAOVLAYZOLKOZIK-JVIGXAJISA-N
XLogP3.31
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one (CID 58060003) is 4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one is C=CCOC1C[C@H](n2cc(I)c(N)nc2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one?
The InChIKey is AOVLAYZOLKOZIK-JVIGXAJISA-N. The full InChI is InChI=1S/C18H30IN3O4Si/c1-7-8-24-13-9-15(22-10-12(19)16(20)21-17(22)23)26-14(13)11-25-27(5,6)18(2,3)4/h7,10,13-15H,1,8-9,11H2,2-6H3,(H2,20,21,23)/t13?,14-,15-/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one?
4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one has a molecular weight of 507.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one is sourced from PubChem (CID 58060003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).