[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate

C17H21N5O8S — CID 136714032

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
SMILESCSc1nc2c(nc(N)n2[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C17H21N5O8S/c1-6(23)28-9-5-27-15(12(30-8(3)25)11(9)29-7(2)24)22-13-10(19-16(22)18)14(26)21-17(20-13)31-4/h9,11-12,15H,5H2,1-4H3,(H2,18,19)(H,20,21,26)/t9-,11+,12-,15-/m1/s1
InChIKeyFXSNYPJVCPXJQE-JDTTZNEISA-N
MW455.45 g/mol
LogP-0.25
Rot. Bonds5

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate (PubChem CID 136714032) has the molecular formula C17H21N5O8S and a molecular weight of 455.45 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
PubChem CID136714032
Molecular FormulaC17H21N5O8S
Molecular Weight455.45 g/mol
Exact Mass455.11
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
SMILESCSc1nc2c(nc(N)n2[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C17H21N5O8S/c1-6(23)28-9-5-27-15(12(30-8(3)25)11(9)29-7(2)24)22-13-10(19-16(22)18)14(26)21-17(20-13)31-4/h9,11-12,15H,5H2,1-4H3,(H2,18,19)(H,20,21,26)/t9-,11+,12-,15-/m1/s1
InChIKeyFXSNYPJVCPXJQE-JDTTZNEISA-N
XLogP-0.25
TPSA177.72 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136736177
[(3R,4S,5S,6S)-4,5-diacetyloxy-6-(5-formyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)oxan-3-yl] acetate
CID 136791325
[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate
CID 136914117
[(3S,4S,5S,6R)-4,5-diacetyloxy-6-[[2-methylsulfanyl-5-[2-[[2-methylsulfanyl-6-oxo-4-[[(2R,3S,4R,5S)-3,4,5-triacetyloxyoxan-2-yl]amino]-1H-pyrimidin-5-yl]imino]ethylideneamino]-6-oxo-1H-pyrimidin-4-yl]amino]oxan-3-yl] acetate
CID 137054321
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate
CID 7897140
[(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate
CID 42108393
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)oxan-3-yl] acetate
CID 101065494
[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate
CID 137003177
[(3S,4S,5R)-6-[acetyl-(4-amino-2-methoxy-6-oxo-1H-pyrimidin-5-yl)amino]-4,5-diacetyloxyoxan-3-yl] acetate
CID 135501082
[(2R,4S,5R)-3,4-diacetyloxy-5-(2-methyl-6-oxo-8-phenyldiazenyl-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137104215
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate (CID 136714032) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate is CSc1nc2c(nc(N)n2[C@@H]2OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate?
The InChIKey is FXSNYPJVCPXJQE-JDTTZNEISA-N. The full InChI is InChI=1S/C17H21N5O8S/c1-6(23)28-9-5-27-15(12(30-8(3)25)11(9)29-7(2)24)22-13-10(19-16(22)18)14(26)21-17(20-13)31-4/h9,11-12,15H,5H2,1-4H3,(H2,18,19)(H,20,21,26)/t9-,11+,12-,15-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate has a molecular weight of 455.45 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate is sourced from PubChem (CID 136714032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).