2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

C16H18ClFN4O4 — CID 153188864

IUPAC2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC#CC1(Cl)C(CO)[C@@H]([C@H](C)O)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C16H18ClFN4O4/c1-3-4-16(17)8(6-23)11(7(2)24)26-14(16)22-5-9(18)10-12(22)20-15(19)21-13(10)25/h5,7-8,11,14,23-24H,6H2,1-2H3,(H3,19,20,21,25)/t7-,8?,11+,14+,16?/m0/s1
InChIKeyWHPVIGFDDLIISG-LLJBWVLPSA-N
MW384.80 g/mol
LogP0.33
Rot. Bonds3

About 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one

2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 153188864) has the molecular formula C16H18ClFN4O4 and a molecular weight of 384.80 g/mol. Its IUPAC name is 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID153188864
Molecular FormulaC16H18ClFN4O4
Molecular Weight384.80 g/mol
Exact Mass384.10
IUPAC Name2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC#CC1(Cl)C(CO)[C@@H]([C@H](C)O)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21
InChIInChI=1S/C16H18ClFN4O4/c1-3-4-16(17)8(6-23)11(7(2)24)26-14(16)22-5-9(18)10-12(22)20-15(19)21-13(10)25/h5,7-8,11,14,23-24H,6H2,1-2H3,(H3,19,20,21,25)/t7-,8?,11+,14+,16?/m0/s1
InChIKeyWHPVIGFDDLIISG-LLJBWVLPSA-N
XLogP0.33
TPSA126.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-[(1R)-1-hydroxyethyl]-4-prop-1-ynyloxolan-3-ol
CID 159810776
2-amino-5-fluoro-7-[5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;methanol
CID 164882319
2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 145393294
2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-2-(hydroxymethyl)-4-prop-1-ynyloxolan-3-ol
CID 159863906
2-amino-5-fluoro-7-(2-methylpropyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 163830235
2-amino-9-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-purine-6-thione;2-amino-7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-4-fluoro-2-[(1R)-1-hydroxyethyl]oxolan-3-ol;7-[(2R,4S,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-2-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 162190727
propan-2-yl (2S)-3-[[[(2R,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]-dideuteriomethoxy]-phenoxyphosphoryl]-2-methylpropanoate
CID 157298790
2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione;2-amino-9-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;2-amino-7-[(2R,4S,5R)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;(2R,3S,5R)-5-(2-aminopurin-9-yl)-4-chloro-4-(2-chloroethynyl)-2-(hydroxymethyl)oxolan-3-ol
CID 161073024
[[(1R)-1-[(2S,5R)-4-amino-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)-4-prop-1-ynyloxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 148821972
2-amino-7-[(4S)-4-amino-5,7-dihydroxy-6-methoxyhept-2-yn-4-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 145393110
[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3R,5R)-4-amino-5-(2-amino-5-fluoro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1S)-1-[(2S,3R,5R)-4-amino-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3R,5R)-4-amino-5-(2-aminopurin-9-yl)-4-(2-chloroethynyl)-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157426830
5-fluoro-1-[(2R,3R,5R)-3-fluoro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374871

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 153188864) is 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC#CC1(Cl)C(CO)[C@@H]([C@H](C)O)O[C@H]1n1cc(F)c2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WHPVIGFDDLIISG-LLJBWVLPSA-N. The full InChI is InChI=1S/C16H18ClFN4O4/c1-3-4-16(17)8(6-23)11(7(2)24)26-14(16)22-5-9(18)10-12(22)20-15(19)21-13(10)25/h5,7-8,11,14,23-24H,6H2,1-2H3,(H3,19,20,21,25)/t7-,8?,11+,14+,16?/m0/s1.
What are the key properties of 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one?
2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 384.80 g/mol, XLogP of 0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(2R,5S)-3-chloro-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]-5-fluoro-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 153188864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).