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

C15H21N5O8S — CID 90779370

IUPACethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)COc1nc(N)nc2c1sc(=O)n2[C@@]1(O)CO[C@H](CO)[C@H]1O
InChIInChI=1S/C15H21N5O8S/c1-3-26-13(23)19(2)6-28-11-8-10(17-12(16)18-11)20(14(24)29-8)15(25)5-27-7(4-21)9(15)22/h7,9,21-22,25H,3-6H2,1-2H3,(H2,16,17,18)/t7-,9-,15-/m1/s1
InChIKeyYTQCDEFUNRFNNU-DQLIMXGNSA-N
MW431.43 g/mol
LogP-1.74
Rot. Bonds6

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

ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate (PubChem CID 90779370) has the molecular formula C15H21N5O8S and a molecular weight of 431.43 g/mol. Its IUPAC name is ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate
PubChem CID90779370
Molecular FormulaC15H21N5O8S
Molecular Weight431.43 g/mol
Exact Mass431.11
IUPAC Nameethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)COc1nc(N)nc2c1sc(=O)n2[C@@]1(O)CO[C@H](CO)[C@H]1O
InChIInChI=1S/C15H21N5O8S/c1-3-26-13(23)19(2)6-28-11-8-10(17-12(16)18-11)20(14(24)29-8)15(25)5-27-7(4-21)9(15)22/h7,9,21-22,25H,3-6H2,1-2H3,(H2,16,17,18)/t7-,9-,15-/m1/s1
InChIKeyYTQCDEFUNRFNNU-DQLIMXGNSA-N
XLogP-1.74
TPSA182.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate (CID 90779370) is ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate is CCOC(=O)N(C)COc1nc(N)nc2c1sc(=O)n2[C@@]1(O)CO[C@H](CO)[C@H]1O.
What is the InChIKey of ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate?
The InChIKey is YTQCDEFUNRFNNU-DQLIMXGNSA-N. The full InChI is InChI=1S/C15H21N5O8S/c1-3-26-13(23)19(2)6-28-11-8-10(17-12(16)18-11)20(14(24)29-8)15(25)5-27-7(4-21)9(15)22/h7,9,21-22,25H,3-6H2,1-2H3,(H2,16,17,18)/t7-,9-,15-/m1/s1.
What are the key properties of ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate?
ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate has a molecular weight of 431.43 g/mol, XLogP of -1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-amino-3-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxymethyl]-N-methylcarbamate is sourced from PubChem (CID 90779370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).