[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate

C16H20N5O7PS2 — CID 102348810

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COP2(=S)OCCS2)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C16H20N5O7PS2/c1-8(22)26-12-10(5-25-29(30)24-3-4-31-29)28-16(13(12)27-9(2)23)21-7-20-11-14(17)18-6-19-15(11)21/h6-7,10,12-13,16H,3-5H2,1-2H3,(H2,17,18,19)/t10-,12-,13-,16-,29?/m1/s1
InChIKeyXPGCLTFSOHUOBM-LQCNHLKASA-N
MW489.47 g/mol
LogP1.17
Rot. Bonds6

About [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate (PubChem CID 102348810) has the molecular formula C16H20N5O7PS2 and a molecular weight of 489.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate
PubChem CID102348810
Molecular FormulaC16H20N5O7PS2
Molecular Weight489.47 g/mol
Exact Mass489.05
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COP2(=S)OCCS2)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C16H20N5O7PS2/c1-8(22)26-12-10(5-25-29(30)24-3-4-31-29)28-16(13(12)27-9(2)23)21-7-20-11-14(17)18-6-19-15(11)21/h6-7,10,12-13,16H,3-5H2,1-2H3,(H2,17,18,19)/t10-,12-,13-,16-,29?/m1/s1
InChIKeyXPGCLTFSOHUOBM-LQCNHLKASA-N
XLogP1.17
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(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,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10409349
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
9-[(2R,5S)-3,4-dimethyl-5-[(2-sulfanylidene-1,3,6,7,2λ5-dioxadithiaphosphonan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine
CID 59637482
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate
CID 102348826
[[[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-oxido-sulfidophosphaniumyl]oxy-oxidophosphoryl] phosphate
CID 102348825

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate (CID 102348810) is [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COP2(=S)OCCS2)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate?
The InChIKey is XPGCLTFSOHUOBM-LQCNHLKASA-N. The full InChI is InChI=1S/C16H20N5O7PS2/c1-8(22)26-12-10(5-25-29(30)24-3-4-31-29)28-16(13(12)27-9(2)23)21-7-20-11-14(17)18-6-19-15(11)21/h6-7,10,12-13,16H,3-5H2,1-2H3,(H2,17,18,19)/t10-,12-,13-,16-,29?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate has a molecular weight of 489.47 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl)oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 102348810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).