N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C16H17F3N6O5 — CID 122677252

IUPACN-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESC=C1NC(=O)N([C@H]2C[C@@H](OCN=[N+]=[N-])[C@@H](CO)O2)C=C1C#CCNC(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N6O5/c1-9-10(3-2-4-21-14(27)16(17,18)19)6-25(15(28)23-9)13-5-11(12(7-26)30-13)29-8-22-24-20/h6,11-13,26H,1,4-5,7-8H2,(H,21,27)(H,23,28)/t11-,12-,13-/m1/s1
InChIKeySNQKPJSIJMYGRW-JHJVBQTASA-N
MW430.34 g/mol
LogP0.85
Rot. Bonds6

About N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 122677252) has the molecular formula C16H17F3N6O5 and a molecular weight of 430.34 g/mol. Its IUPAC name is N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID122677252
Molecular FormulaC16H17F3N6O5
Molecular Weight430.34 g/mol
Exact Mass430.12
IUPAC NameN-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESC=C1NC(=O)N([C@H]2C[C@@H](OCN=[N+]=[N-])[C@@H](CO)O2)C=C1C#CCNC(=O)C(F)(F)F
InChIInChI=1S/C16H17F3N6O5/c1-9-10(3-2-4-21-14(27)16(17,18)19)6-25(15(28)23-9)13-5-11(12(7-26)30-13)29-8-22-24-20/h6,11-13,26H,1,4-5,7-8H2,(H,21,27)(H,23,28)/t11-,12-,13-/m1/s1
InChIKeySNQKPJSIJMYGRW-JHJVBQTASA-N
XLogP0.85
TPSA148.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 122677252) is N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is C=C1NC(=O)N([C@H]2C[C@@H](OCN=[N+]=[N-])[C@@H](CO)O2)C=C1C#CCNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is SNQKPJSIJMYGRW-JHJVBQTASA-N. The full InChI is InChI=1S/C16H17F3N6O5/c1-9-10(3-2-4-21-14(27)16(17,18)19)6-25(15(28)23-9)13-5-11(12(7-26)30-13)29-8-22-24-20/h6,11-13,26H,1,4-5,7-8H2,(H,21,27)(H,23,28)/t11-,12-,13-/m1/s1.
What are the key properties of N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 430.34 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2R,4R,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-4-methylidene-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 122677252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).