[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

C11H15N4O7PS — CID 3037883

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1nc(=S)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
InChIInChI=1S/C11H15N4O7PS/c1-4-13-9-6(10(24)14-4)12-3-15(9)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3,5,7-8,11,16-17H,2H2,1H3,(H,13,14,24)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChIKeyJZBDJXVVRLSRDO-IOSLPCCCSA-N
MW378.30 g/mol
LogP-0.47
Rot. Bonds4

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 3037883) has the molecular formula C11H15N4O7PS and a molecular weight of 378.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID3037883
Molecular FormulaC11H15N4O7PS
Molecular Weight378.30 g/mol
Exact Mass378.04
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1nc(=S)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
InChIInChI=1S/C11H15N4O7PS/c1-4-13-9-6(10(24)14-4)12-3-15(9)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3,5,7-8,11,16-17H,2H2,1H3,(H,13,14,24)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1
InChIKeyJZBDJXVVRLSRDO-IOSLPCCCSA-N
XLogP-0.47
TPSA162.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 3037883) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is Cc1nc(=S)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is JZBDJXVVRLSRDO-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H15N4O7PS/c1-4-13-9-6(10(24)14-4)12-3-15(9)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3,5,7-8,11,16-17H,2H2,1H3,(H,13,14,24)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 378.30 g/mol, XLogP of -0.47, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-methyl-6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 3037883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).