N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane

C18H22F3N5O6 — CID 142198643

About N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane

N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane (PubChem CID 142198643) has the molecular formula C18H22F3N5O6 and a molecular weight of 461.40 g/mol. Its IUPAC name is N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane.

Molecular Properties

• Compound Name: N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane
• PubChem CID: 142198643
• Molecular Formula: C18H22F3N5O6
• Molecular Weight: 461.40 g/mol
• Exact Mass: 461.15
• IUPAC Name: N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane
• SMILES: CC.Nc1nc2c(c(C#CCNC(=O)C(F)(F)F)cn2C2OC(CO)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C16H16F3N5O6.C2H6/c17-16(18,19)14(29)21-3-1-2-6-4-24(11-8(6)12(28)23-15(20)22-11)13-10(27)9(26)7(5-25)30-13;1-2/h4,7,9-10,13,25-27H,3,5H2,(H,21,29)(H3,20,22,23,28);1-2H3
• InChIKey: AQAWJCDUZNBMNA-UHFFFAOYSA-N
• XLogP: -1.03
• TPSA: 175.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.40
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane?

The IUPAC name of N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane (CID 142198643) is N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane.

What is the SMILES notation for N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane?

The canonical SMILES for N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane is CC.Nc1nc2c(c(C#CCNC(=O)C(F)(F)F)cn2C2OC(CO)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane?

The InChIKey is AQAWJCDUZNBMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O6.C2H6/c17-16(18,19)14(29)21-3-1-2-6-4-24(11-8(6)12(28)23-15(20)22-11)13-10(27)9(26)7(5-25)30-13;1-2/h4,7,9-10,13,25-27H,3,5H2,(H,21,29)(H3,20,22,23,28);1-2H3.

What are the key properties of N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane?

N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane has a molecular weight of 461.40 g/mol, XLogP of -1.03, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane is sourced from PubChem (CID 142198643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).