[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18N3O13P3S — CID 122543502

IUPAC[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cc2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c(=S)nc2[nH]1
InChIInChI=1S/C12H18N3O13P3S/c1-5-2-6-3-15(12(32)14-10(6)13-5)11-9(17)8(16)7(26-11)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,7-9,11,16-17H,4H2,1H3,(H,21,22)(H,23,24)(H,13,14,32)(H2,18,19,20)/t7-,8?,9+,11-/m1/s1
InChIKeyKEAPGEKITWJIPU-IPILIZDMSA-N
MW537.27 g/mol
LogP0.36
Rot. Bonds8

About [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 122543502) has the molecular formula C12H18N3O13P3S and a molecular weight of 537.27 g/mol. Its IUPAC name is [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID122543502
Molecular FormulaC12H18N3O13P3S
Molecular Weight537.27 g/mol
Exact Mass536.98
IUPAC Name[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCc1cc2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c(=S)nc2[nH]1
InChIInChI=1S/C12H18N3O13P3S/c1-5-2-6-3-15(12(32)14-10(6)13-5)11-9(17)8(16)7(26-11)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,7-9,11,16-17H,4H2,1H3,(H,21,22)(H,23,24)(H,13,14,32)(H2,18,19,20)/t7-,8?,9+,11-/m1/s1
InChIKeyKEAPGEKITWJIPU-IPILIZDMSA-N
XLogP0.36
TPSA243.12 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500537.27
LogP ≤ 50.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543510
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130406070
[(2R,3S,4R,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 154111650
[[(2R,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88955414
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[[(2R,3R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122629096
[hydroxy-[[(2S,4R,5S)-3-hydroxy-4-methyl-5-[5-methyl-2,4-bis(sulfanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121428058
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methoxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 45104419
methyl 2-[1-[(2R,3S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 90230869
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
[[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 13138285
disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate
CID 171376374

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 122543502) is [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Cc1cc2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@@H]3O)c(=S)nc2[nH]1.
What is the InChIKey of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KEAPGEKITWJIPU-IPILIZDMSA-N. The full InChI is InChI=1S/C12H18N3O13P3S/c1-5-2-6-3-15(12(32)14-10(6)13-5)11-9(17)8(16)7(26-11)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,7-9,11,16-17H,4H2,1H3,(H,21,22)(H,23,24)(H,13,14,32)(H2,18,19,20)/t7-,8?,9+,11-/m1/s1.
What are the key properties of [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 537.27 g/mol, XLogP of 0.36, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-sulfanylidene-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 122543502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).