2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate

C32H46N10O10S2 — CID 159148723

IUPAC2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]1.CC(C)C(=O)OC(=O)C(C)C.Nc1nc2c(ncn2[C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H19N5O4S.C10H13N5O3S.C8H14O3/c1-6(2)11(22)17-14-16-10-9(12(23)18-14)15-5-19(10)13-8(21)3-7(4-20)24-13;11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9;1-5(2)7(9)11-8(10)6(3)4/h5-8,13,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23);3-5,9,16-17H,1-2H2,(H3,11,13,14,18);5-6H,1-4H3/t7-,8+,13+;4-,5+,9+;/m00./s1
InChIKeyKIZUVWYVGWWGEF-YTPAHORWSA-N
MW794.91 g/mol
LogP0.50
Rot. Bonds8

About 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate

2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate (PubChem CID 159148723) has the molecular formula C32H46N10O10S2 and a molecular weight of 794.91 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate
PubChem CID159148723
Molecular FormulaC32H46N10O10S2
Molecular Weight794.91 g/mol
Exact Mass794.28
IUPAC Name2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]1.CC(C)C(=O)OC(=O)C(C)C.Nc1nc2c(ncn2[C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C14H19N5O4S.C10H13N5O3S.C8H14O3/c1-6(2)11(22)17-14-16-10-9(12(23)18-14)15-5-19(10)13-8(21)3-7(4-20)24-13;11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9;1-5(2)7(9)11-8(10)6(3)4/h5-8,13,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23);3-5,9,16-17H,1-2H2,(H3,11,13,14,18);5-6H,1-4H3/t7-,8+,13+;4-,5+,9+;/m00./s1
InChIKeyKIZUVWYVGWWGEF-YTPAHORWSA-N
XLogP0.50
TPSA306.55 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.91
LogP ≤ 50.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate 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

N-[9-[(2R,4R,5R)-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137148887
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 158219078
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
N-[9-[(3R,4R,5S)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508867
[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
CID 136884017
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
N-[9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-methoxyoxan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508895
2-amino-9-[4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 135841589
N-[9-[(3S,4R)-5-ethyl-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137282289

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate?
The IUPAC name of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate (CID 159148723) is 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate.
What is the SMILES notation for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate?
The canonical SMILES for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]1.CC(C)C(=O)OC(=O)C(C)C.Nc1nc2c(ncn2[C@@H]2S[C@H](CO)C[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate?
The InChIKey is KIZUVWYVGWWGEF-YTPAHORWSA-N. The full InChI is InChI=1S/C14H19N5O4S.C10H13N5O3S.C8H14O3/c1-6(2)11(22)17-14-16-10-9(12(23)18-14)15-5-19(10)13-8(21)3-7(4-20)24-13;11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9;1-5(2)7(9)11-8(10)6(3)4/h5-8,13,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23);3-5,9,16-17H,1-2H2,(H3,11,13,14,18);5-6H,1-4H3/t7-,8+,13+;4-,5+,9+;/m00./s1.
What are the key properties of 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate?
2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate has a molecular weight of 794.91 g/mol, XLogP of 0.50, 8 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide;2-methylpropanoyl 2-methylpropanoate is sourced from PubChem (CID 159148723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).