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

C16H16F3N5O5 — CID 136986936

IUPACN-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESNc1nc2c(c(C#CCNC(=O)C(F)(F)F)cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C16H16F3N5O5/c17-16(18,19)14(28)21-3-1-2-7-5-24(10-4-8(26)9(6-25)29-10)12-11(7)13(27)23-15(20)22-12/h5,8-10,25-26H,3-4,6H2,(H,21,28)(H3,20,22,23,27)/t8-,9+,10+/m0/s1
InChIKeyRDNQXASRTWMHCY-IVZWLZJFSA-N
MW415.33 g/mol
LogP-1.02
Rot. Bonds3

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

N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 136986936) has the molecular formula C16H16F3N5O5 and a molecular weight of 415.33 g/mol. Its IUPAC name is N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID136986936
Molecular FormulaC16H16F3N5O5
Molecular Weight415.33 g/mol
Exact Mass415.11
IUPAC NameN-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESNc1nc2c(c(C#CCNC(=O)C(F)(F)F)cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C16H16F3N5O5/c17-16(18,19)14(28)21-3-1-2-7-5-24(10-4-8(26)9(6-25)29-10)12-11(7)13(27)23-15(20)22-12/h5,8-10,25-26H,3-4,6H2,(H,21,28)(H3,20,22,23,27)/t8-,9+,10+/m0/s1
InChIKeyRDNQXASRTWMHCY-IVZWLZJFSA-N
XLogP-1.02
TPSA155.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 5-1.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

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
N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide
CID 162524140
2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966
[[[(2S,3S,5S)-5-[2-amino-4-oxo-5-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 176808474
3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]carbamate;N'-[3-[2-amino-7-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide
CID 167563798
2,2,2-trifluoro-N-[3-[(1R,10R)-10-(hydroxymethyl)-5-oxo-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-4-yl]prop-2-ynyl]acetamide
CID 172500704
methyl (E)-3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoate
CID 136723135
N'-[2-[3-[2-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynoxy]ethyl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]pentanediamide;1-chloropentane
CID 166130846
2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137251469
N-[6-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]hex-5-ynyl]-2,2,2-trifluoroacetamide
CID 56997855
N-[3-[4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 87338372
N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide
CID 135678278

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 136986936) is N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is Nc1nc2c(c(C#CCNC(=O)C(F)(F)F)cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is RDNQXASRTWMHCY-IVZWLZJFSA-N. The full InChI is InChI=1S/C16H16F3N5O5/c17-16(18,19)14(28)21-3-1-2-7-5-24(10-4-8(26)9(6-25)29-10)12-11(7)13(27)23-15(20)22-12/h5,8-10,25-26H,3-4,6H2,(H,21,28)(H3,20,22,23,27)/t8-,9+,10+/m0/s1.
What are the key properties of N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 415.33 g/mol, XLogP of -1.02, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 136986936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).