2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide

C57H64F12IN17O20 — CID 160892232

About 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide

2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide (PubChem CID 160892232) has the molecular formula C57H64F12IN17O20 and a molecular weight of 1662.12 g/mol. Its IUPAC name is 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide
• PubChem CID: 160892232
• Molecular Formula: C57H64F12IN17O20
• Molecular Weight: 1662.12 g/mol
• Exact Mass: 1661.34
• IUPAC Name: 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide
• SMILES: C#CCNC(=O)C(F)(F)F.C#CCOCCNC(=O)C(F)(F)F.NC1=NC(N)c2c(C#CCOCCNC(=O)C(F)(F)F)cn(C3OC(CO)C(O)C3O)c2N1.Nc1nc2c(c(C#CCNC(=O)C(F)(F)F)cn2C2OC(CO)C(O)C2O)c(=O)[nH]1.Nc1nc2c(c(I)cn2C2OC(CO)C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C18H23F3N6O6.C16H16F3N5O6.C11H13IN4O5.C7H8F3NO2.C5H4F3NO/c19-18(20,21)16(31)24-3-5-32-4-1-2-8-6-27(14-10(8)13(22)25-17(23)26-14)15-12(30)11(29)9(7-28)33-15;17-16(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;12-3-1-16(8-5(3)9(20)15-11(13)14-8)10-7(19)6(18)4(2-17)21-10;1-2-4-13-5-3-11-6(12)7(8,9)10;1-2-3-9-4(10)5(6,7)8/h6,9,11-13,15,28-30H,3-5,7,22H2,(H,24,31)(H3,23,25,26);4,7,9-10,13,25-27H,3,5H2,(H,21,29)(H3,20,22,23,28);1,4,6-7,10,17-19H,2H2,(H3,13,14,15,20);1H,3-5H2,(H,11,12);1H,3H2,(H,9,10)
• InChIKey: SOKQXOWDWLONMS-UHFFFAOYSA-N
• XLogP: -5.07
• TPSA: 579.38 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.12
LogP ≤ 5	-5.07
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide?

The IUPAC name of 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide (CID 160892232) is 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide.

What is the SMILES notation for 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide?

The canonical SMILES for 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide is C#CCNC(=O)C(F)(F)F.C#CCOCCNC(=O)C(F)(F)F.NC1=NC(N)c2c(C#CCOCCNC(=O)C(F)(F)F)cn(C3OC(CO)C(O)C3O)c2N1.Nc1nc2c(c(C#CCNC(=O)C(F)(F)F)cn2C2OC(CO)C(O)C2O)c(=O)[nH]1.Nc1nc2c(c(I)cn2C2OC(CO)C(O)C2O)c(=O)[nH]1.

What is the InChIKey of 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide?

The InChIKey is SOKQXOWDWLONMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O6.C16H16F3N5O6.C11H13IN4O5.C7H8F3NO2.C5H4F3NO/c19-18(20,21)16(31)24-3-5-32-4-1-2-8-6-27(14-10(8)13(22)25-17(23)26-14)15-12(30)11(29)9(7-28)33-15;17-16(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;12-3-1-16(8-5(3)9(20)15-11(13)14-8)10-7(19)6(18)4(2-17)21-10;1-2-4-13-5-3-11-6(12)7(8,9)10;1-2-3-9-4(10)5(6,7)8/h6,9,11-13,15,28-30H,3-5,7,22H2,(H,24,31)(H3,23,25,26);4,7,9-10,13,25-27H,3,5H2,(H,21,29)(H3,20,22,23,28);1,4,6-7,10,17-19H,2H2,(H3,13,14,15,20);1H,3-5H2,(H,11,12);1H,3H2,(H,9,10).

What are the key properties of 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide?

2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide has a molecular weight of 1662.12 g/mol, XLogP of -5.07, 16 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one;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;N-[2-[3-[2,4-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydropyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-2,2,2-trifluoroacetamide;2,2,2-trifluoro-N-(2-prop-2-ynoxyethyl)acetamide;2,2,2-trifluoro-N-prop-2-ynylacetamide is sourced from PubChem (CID 160892232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).