[(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

C12H15N5O5S — CID 56994260

IUPAC[(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1c(=S)[nH]c2c(N)ncnc21
InChIInChI=1S/C12H15N5O5S/c1-4(19)21-8-7(20)5(2-18)22-11(8)17-10-6(16-12(17)23)9(13)14-3-15-10/h3,5,7-8,11,18,20H,2H2,1H3,(H,16,23)(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKeyXVBSPBVHQWVMJR-IOSLPCCCSA-N
MW341.35 g/mol
LogP-0.75
Rot. Bonds3

About [(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 56994260) has the molecular formula C12H15N5O5S and a molecular weight of 341.35 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID56994260
Molecular FormulaC12H15N5O5S
Molecular Weight341.35 g/mol
Exact Mass341.08
IUPAC Name[(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1c(=S)[nH]c2c(N)ncnc21
InChIInChI=1S/C12H15N5O5S/c1-4(19)21-8-7(20)5(2-18)22-11(8)17-10-6(16-12(17)23)9(13)14-3-15-10/h3,5,7-8,11,18,20H,2H2,1H3,(H,16,23)(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
InChIKeyXVBSPBVHQWVMJR-IOSLPCCCSA-N
XLogP-0.75
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
CID 57114714
CID 90086054
CID 90086054
6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
CID 14889121
9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135623714
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione
CID 90678058
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
[(2S,3R,4S,5S)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-amino-4-methylsulfanylbutanoate
CID 118074087
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
[(3aR,4R,6R,6aR)-4-(6-amino-8-sulfanylidene-7H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 3,4,5-trimethoxybenzoate
CID 22840021
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135452695
2-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135959543

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate (CID 56994260) is [(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1c(=S)[nH]c2c(N)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is XVBSPBVHQWVMJR-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H15N5O5S/c1-4(19)21-8-7(20)5(2-18)22-11(8)17-10-6(16-12(17)23)9(13)14-3-15-10/h3,5,7-8,11,18,20H,2H2,1H3,(H,16,23)(H2,13,14,15)/t5-,7-,8-,11-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 341.35 g/mol, XLogP of -0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 56994260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).