[(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate

C28H29N4O9PS — CID 131874496

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COP(=O)(Oc2ccccc2C)Oc2ccccc2C)O[C@H]1n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C28H29N4O9PS/c1-16-9-5-7-11-20(16)40-42(35,41-21-12-8-6-10-17(21)2)36-13-22-24(37-18(3)33)25(38-19(4)34)28(39-22)32-15-31-23-26(32)29-14-30-27(23)43/h5-12,14-15,22,24-25,28H,13H2,1-4H3,(H,29,30,43)/t22-,24-,25-,28-/m1/s1
InChIKeyWXEDZNKADYIGTE-ZYWWQZICSA-N
MW628.60 g/mol
LogP5.15
Rot. Bonds10

About [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate (PubChem CID 131874496) has the molecular formula C28H29N4O9PS and a molecular weight of 628.60 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate
PubChem CID131874496
Molecular FormulaC28H29N4O9PS
Molecular Weight628.60 g/mol
Exact Mass628.14
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COP(=O)(Oc2ccccc2C)Oc2ccccc2C)O[C@H]1n1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C28H29N4O9PS/c1-16-9-5-7-11-20(16)40-42(35,41-21-12-8-6-10-17(21)2)36-13-22-24(37-18(3)33)25(38-19(4)34)28(39-22)32-15-31-23-26(32)29-14-30-27(23)43/h5-12,14-15,22,24-25,28H,13H2,1-4H3,(H,29,30,43)/t22-,24-,25-,28-/m1/s1
InChIKeyWXEDZNKADYIGTE-ZYWWQZICSA-N
XLogP5.15
TPSA153.09 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3922245
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 20765491
bis[[3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl] (4-nitrophenyl) phosphate
CID 4017538
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
CID 4257533
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(pentylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate
CID 11785232
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 54004809
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
CID 136683516
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate (CID 131874496) is [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COP(=O)(Oc2ccccc2C)Oc2ccccc2C)O[C@H]1n1cnc2c(=S)nc[nH]c21.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate?
The InChIKey is WXEDZNKADYIGTE-ZYWWQZICSA-N. The full InChI is InChI=1S/C28H29N4O9PS/c1-16-9-5-7-11-20(16)40-42(35,41-21-12-8-6-10-17(21)2)36-13-22-24(37-18(3)33)25(38-19(4)34)28(39-22)32-15-31-23-26(32)29-14-30-27(23)43/h5-12,14-15,22,24-25,28H,13H2,1-4H3,(H,29,30,43)/t22-,24-,25-,28-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate has a molecular weight of 628.60 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 131874496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).