[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane

C36H44N12O16S — CID 160549953

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane
SMILESC.C#N.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(S(C)(=O)=O)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H18N6O7.C17H21N5O9S.CHN.CH4/c1-7(24)27-5-10-13(28-8(2)25)14(29-9(3)26)17(30-10)23-6-20-12-15(19)21-11(4-18)22-16(12)23;1-7(23)28-5-10-12(29-8(2)24)13(30-9(3)25)16(31-10)22-6-19-11-14(18)20-17(21-15(11)22)32(4,26)27;1-2;/h6,10,13-14,17H,5H2,1-3H3,(H2,19,21,22);6,10,12-13,16H,5H2,1-4H3,(H2,18,20,21);1H;1H4/t10-,13-,14-,17-;10-,12-,13-,16-;;/m11../s1
InChIKeyQXXUZVQSJVPNAM-FGNMGNDFSA-N
MW932.88 g/mol
LogP-0.48
Rot. Bonds11

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane (PubChem CID 160549953) has the molecular formula C36H44N12O16S and a molecular weight of 932.88 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane
PubChem CID160549953
Molecular FormulaC36H44N12O16S
Molecular Weight932.88 g/mol
Exact Mass932.27
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane
SMILESC.C#N.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(S(C)(=O)=O)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H18N6O7.C17H21N5O9S.CHN.CH4/c1-7(24)27-5-10-13(28-8(2)25)14(29-9(3)26)17(30-10)23-6-20-12-15(19)21-11(4-18)22-16(12)23;1-7(23)28-5-10-12(29-8(2)24)13(30-9(3)25)16(31-10)22-6-19-11-14(18)20-17(21-15(11)22)32(4,26)27;1-2;/h6,10,13-14,17H,5H2,1-3H3,(H2,19,21,22);6,10,12-13,16H,5H2,1-4H3,(H2,18,20,21);1H;1H4/t10-,13-,14-,17-;10-,12-,13-,16-;;/m11../s1
InChIKeyQXXUZVQSJVPNAM-FGNMGNDFSA-N
XLogP-0.48
TPSA397.22 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.88
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane with MolForge

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Related Compounds

[3,4-diacetyloxy-5-[2-cyano-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 66911698
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(cyclopropylmethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 69199181
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[2-cyano-6-(1H-pyrrol-3-ylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 69197910
[3,4-diacetyloxy-5-[6-[(4-chlorophenyl)methylamino]-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
CID 69195945
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
CID 69197118
[3,4-diacetyloxy-5-[6-(2-bicyclo[2.2.1]heptanylamino)-2-cyanopurin-9-yl]oxolan-2-yl]methyl acetate
CID 69197121
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane (CID 160549953) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane is C.C#N.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(C#N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(S(C)(=O)=O)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane?
The InChIKey is QXXUZVQSJVPNAM-FGNMGNDFSA-N. The full InChI is InChI=1S/C17H18N6O7.C17H21N5O9S.CHN.CH4/c1-7(24)27-5-10-13(28-8(2)25)14(29-9(3)26)17(30-10)23-6-20-12-15(19)21-11(4-18)22-16(12)23;1-7(23)28-5-10-12(29-8(2)24)13(30-9(3)25)16(31-10)22-6-19-11-14(18)20-17(21-15(11)22)32(4,26)27;1-2;/h6,10,13-14,17H,5H2,1-3H3,(H2,19,21,22);6,10,12-13,16H,5H2,1-4H3,(H2,18,20,21);1H;1H4/t10-,13-,14-,17-;10-,12-,13-,16-;;/m11../s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane has a molecular weight of 932.88 g/mol, XLogP of -0.48, 11 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-cyanopurin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-amino-2-methylsulfonylpurin-9-yl)oxolan-2-yl]methyl acetate;formonitrile;methane is sourced from PubChem (CID 160549953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).