ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate

C14H19N5O8S — CID 11373426

About ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate

ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate (PubChem CID 11373426) has the molecular formula C14H19N5O8S and a molecular weight of 417.40 g/mol. Its IUPAC name is ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate
• PubChem CID: 11373426
• Molecular Formula: C14H19N5O8S
• Molecular Weight: 417.40 g/mol
• Exact Mass: 417.10
• IUPAC Name: ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate
• SMILES: CCOC(=O)NCOc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C14H19N5O8S/c1-2-25-13(23)16-4-26-10-8-9(17-12(15)18-10)19(14(24)28-8)11-7(22)6(21)5(3-20)27-11/h5-7,11,20-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t5-,6-,7-,11-/m1/s1
• InChIKey: MKJVWEPABCMVLF-OJKLQORTSA-N
• XLogP: -1.87
• TPSA: 191.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.40
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate?

The IUPAC name of ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate (CID 11373426) is ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate.

What is the SMILES notation for ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate?

The canonical SMILES for ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate is CCOC(=O)NCOc1nc(N)nc2c1sc(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate?

The InChIKey is MKJVWEPABCMVLF-OJKLQORTSA-N. The full InChI is InChI=1S/C14H19N5O8S/c1-2-25-13(23)16-4-26-10-8-9(17-12(15)18-10)19(14(24)28-8)11-7(22)6(21)5(3-20)27-11/h5-7,11,20-22H,2-4H2,1H3,(H,16,23)(H2,15,17,18)/t5-,6-,7-,11-/m1/s1.

What are the key properties of ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate?

ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate has a molecular weight of 417.40 g/mol, XLogP of -1.87, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]carbamate is sourced from PubChem (CID 11373426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).