2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one

C13H21N5O5S — CID 90905406

IUPAC2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one
SMILESCOCCOC1[C@@H](O)[C@@H](CO)S[C@H]1n1cnc2c1NC(N)NC2=O
InChIInChI=1S/C13H21N5O5S/c1-22-2-3-23-9-8(20)6(4-19)24-12(9)18-5-15-7-10(18)16-13(14)17-11(7)21/h5-6,8-9,12-13,16,19-20H,2-4,14H2,1H3,(H,17,21)/t6-,8+,9?,12-,13?/m1/s1
InChIKeyVSGJPXUUUGOYCU-HZGNGHQASA-N
MW359.41 g/mol
LogP-1.72
Rot. Bonds6

About 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one (PubChem CID 90905406) has the molecular formula C13H21N5O5S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one
PubChem CID90905406
Molecular FormulaC13H21N5O5S
Molecular Weight359.41 g/mol
Exact Mass359.13
IUPAC Name2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one
SMILESCOCCOC1[C@@H](O)[C@@H](CO)S[C@H]1n1cnc2c1NC(N)NC2=O
InChIInChI=1S/C13H21N5O5S/c1-22-2-3-23-9-8(20)6(4-19)24-12(9)18-5-15-7-10(18)16-13(14)17-11(7)21/h5-6,8-9,12-13,16,19-20H,2-4,14H2,1H3,(H,17,21)/t6-,8+,9?,12-,13?/m1/s1
InChIKeyVSGJPXUUUGOYCU-HZGNGHQASA-N
XLogP-1.72
TPSA143.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 5-1.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one
CID 91610217
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
[(2S,5R)-5-(2-amino-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-oxo-sulfanylphosphanium
CID 155392757
4-amino-1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]pyrimidin-2-one;N-[1-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-(2-methoxyethoxy)thiolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 91255075
1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
CID 10784049
2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 18968724
(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 57062723
1-[3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methoxypyrimidine-2,4-dione
CID 123466521
4-amino-1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 97311787
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one;nitrobenzene
CID 162081373
1-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 100911070
3-[2-(2-methoxyethoxy)ethoxy]cyclopentan-1-one
CID 104563937

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one (CID 90905406) is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one is COCCOC1[C@@H](O)[C@@H](CO)S[C@H]1n1cnc2c1NC(N)NC2=O.
What is the InChIKey of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one?
The InChIKey is VSGJPXUUUGOYCU-HZGNGHQASA-N. The full InChI is InChI=1S/C13H21N5O5S/c1-22-2-3-23-9-8(20)6(4-19)24-12(9)18-5-15-7-10(18)16-13(14)17-11(7)21/h5-6,8-9,12-13,16,19-20H,2-4,14H2,1H3,(H,17,21)/t6-,8+,9?,12-,13?/m1/s1.
What are the key properties of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one?
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one has a molecular weight of 359.41 g/mol, XLogP of -1.72, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)thiolan-2-yl]-2,3-dihydro-1H-purin-6-one is sourced from PubChem (CID 90905406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).