5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C21H27F2N11O5P2S — CID 155083178

IUPAC5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2c(nnn2[C@@H]2SC(OPCC[C@H]3[C@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP)[C@@H](F)[C@H]2CO)c(=O)[nH]1
InChIInChI=1S/C21H27F2N11O5P2S/c22-10-7(9(4-37-40)38-18(10)33-6-28-12-14(24)26-5-27-15(12)33)1-2-41-39-20-11(23)8(3-35)19(42-20)34-16-13(31-32-34)17(36)30-21(25)29-16/h5-11,18-20,35,41H,1-4,40H2,(H2,24,26,27)(H3,25,29,30,36)/t7-,8-,9-,10+,11+,18-,19-,20?/m1/s1
InChIKeyCXFRVHGCMFJULQ-CLAYWYQVSA-N
MW645.53 g/mol
LogP0.70
Rot. Bonds10

About 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 155083178) has the molecular formula C21H27F2N11O5P2S and a molecular weight of 645.53 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID155083178
Molecular FormulaC21H27F2N11O5P2S
Molecular Weight645.53 g/mol
Exact Mass645.14
IUPAC Name5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESNc1nc2c(nnn2[C@@H]2SC(OPCC[C@H]3[C@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP)[C@@H](F)[C@H]2CO)c(=O)[nH]1
InChIInChI=1S/C21H27F2N11O5P2S/c22-10-7(9(4-37-40)38-18(10)33-6-28-12-14(24)26-5-27-15(12)33)1-2-41-39-20-11(23)8(3-35)19(42-20)34-16-13(31-32-34)17(36)30-21(25)29-16/h5-11,18-20,35,41H,1-4,40H2,(H2,24,26,27)(H3,25,29,30,36)/t7-,8-,9-,10+,11+,18-,19-,20?/m1/s1
InChIKeyCXFRVHGCMFJULQ-CLAYWYQVSA-N
XLogP0.70
TPSA220.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.53
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one
CID 155083180
2-amino-9-[(2R,3R,4R)-5-[[(2S,3R,4S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-4-fluoro-3-sulfanyloxythiolan-2-yl]-1H-purin-6-one
CID 155083194
2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 137123259
[(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 163736654
5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 155094087
[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137123414
2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155083162
2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137123485
2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132654
CID 161359522
CID 161359522
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 147188080
2-amino-9-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137123043

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 155083178) is 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Nc1nc2c(nnn2[C@@H]2SC(OPCC[C@H]3[C@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP)[C@@H](F)[C@H]2CO)c(=O)[nH]1.
What is the InChIKey of 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is CXFRVHGCMFJULQ-CLAYWYQVSA-N. The full InChI is InChI=1S/C21H27F2N11O5P2S/c22-10-7(9(4-37-40)38-18(10)33-6-28-12-14(24)26-5-27-15(12)33)1-2-41-39-20-11(23)8(3-35)19(42-20)34-16-13(31-32-34)17(36)30-21(25)29-16/h5-11,18-20,35,41H,1-4,40H2,(H2,24,26,27)(H3,25,29,30,36)/t7-,8-,9-,10+,11+,18-,19-,20?/m1/s1.
What are the key properties of 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 645.53 g/mol, XLogP of 0.70, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155083178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).