4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

C22H30F2N12O6 — CID 157261634

About 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 157261634) has the molecular formula C22H30F2N12O6 and a molecular weight of 600.58 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 157261634
• Molecular Formula: C22H30F2N12O6
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.26
• IUPAC Name: 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
• SMILES: [2H]C([2H])(C)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1C.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C12H17FN6O2.C10H13FN6O4/c1-3-12(6-16-18-15)7(2)9(13)10(21-12)19-5-4-8(14)17-11(19)20;11-6-7(19)10(4-18,3-14-16-13)21-8(6)17-2-1-5(12)15-9(17)20/h4-5,7,9-10H,3,6H2,1-2H3,(H2,14,17,20);1-2,6-8,18-19H,3-4H2,(H2,12,15,20)/t7-,9+,10+,12-;6-,7+,8-,10-/m01/s1/i3D2;4D2
• InChIKey: AXNNMYCPZNQOJD-JXEAGBGGSA-N
• XLogP: 0.88
• TPSA: 278.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 157261634) is 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is [2H]C([2H])(C)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1C.[2H]C([2H])(O)[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.

What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is AXNNMYCPZNQOJD-JXEAGBGGSA-N. The full InChI is InChI=1S/C12H17FN6O2.C10H13FN6O4/c1-3-12(6-16-18-15)7(2)9(13)10(21-12)19-5-4-8(14)17-11(19)20;11-6-7(19)10(4-18,3-14-16-13)21-8(6)17-2-1-5(12)15-9(17)20/h4-5,7,9-10H,3,6H2,1-2H3,(H2,14,17,20);1-2,6-8,18-19H,3-4H2,(H2,12,15,20)/t7-,9+,10+,12-;6-,7+,8-,10-/m01/s1/i3D2;4D2.

What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 600.58 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4R,5R)-5-(azidomethyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 157261634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).