2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one

C17H26N6O6S — CID 168757067

IUPAC2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one
SMILESCO[C@@H]1[C@H](OC(C)C)[C@@H](CN2CCCS2(=O)=O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H26N6O6S/c1-9(2)28-12-10(7-22-5-4-6-30(22,25)26)29-16(13(12)27-3)23-8-19-11-14(23)20-17(18)21-15(11)24/h8-10,12-13,16H,4-7H2,1-3H3,(H3,18,20,21,24)/t10-,12-,13-,16-/m1/s1
InChIKeyRRPZEXUNDKFMDY-XNIJJKJLSA-N
MW442.50 g/mol
LogP-0.56
Rot. Bonds6

About 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 168757067) has the molecular formula C17H26N6O6S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one
PubChem CID168757067
Molecular FormulaC17H26N6O6S
Molecular Weight442.50 g/mol
Exact Mass442.16
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one
SMILESCO[C@@H]1[C@H](OC(C)C)[C@@H](CN2CCCS2(=O)=O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C17H26N6O6S/c1-9(2)28-12-10(7-22-5-4-6-30(22,25)26)29-16(13(12)27-3)23-8-19-11-14(23)20-17(18)21-15(11)24/h8-10,12-13,16H,4-7H2,1-3H3,(H3,18,20,21,24)/t10-,12-,13-,16-/m1/s1
InChIKeyRRPZEXUNDKFMDY-XNIJJKJLSA-N
XLogP-0.56
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 168757121
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 174258871
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 137169167
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547
2-amino-9-[(2R,4S,5R)-5-ethyl-4-methyl-3-trimethylsilyloxyoxolan-2-yl]-1H-purin-6-one
CID 136608592
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137293470
[(2R,3R,4R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(chloromethyl)-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 170458687
[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dimethoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136619901
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
CID 177096456
[[5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 153423535

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one (CID 168757067) is 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one is CO[C@@H]1[C@H](OC(C)C)[C@@H](CN2CCCS2(=O)=O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is RRPZEXUNDKFMDY-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H26N6O6S/c1-9(2)28-12-10(7-22-5-4-6-30(22,25)26)29-16(13(12)27-3)23-8-19-11-14(23)20-17(18)21-15(11)24/h8-10,12-13,16H,4-7H2,1-3H3,(H3,18,20,21,24)/t10-,12-,13-,16-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 442.50 g/mol, XLogP of -0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-3-methoxy-4-propan-2-yloxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 168757067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).