[hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C10H17N2O13P3S — CID 174003599

IUPAC[hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCC1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=S)[nH]c1=O
InChIInChI=1S/C10H17N2O13P3S/c1-5-8(13)6(23-9(5)12-3-2-7(29)11-10(12)14)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-3,5-6,8-9,13H,4H2,1H3,(H,18,19)(H,20,21)(H,11,14,29)(H2,15,16,17)/t5?,6-,8?,9-/m1/s1
InChIKeyDXMKIVVYAVDTLH-YSUYKHJLSA-N
MW498.24 g/mol
LogP0.14
Rot. Bonds8

About [hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 174003599) has the molecular formula C10H17N2O13P3S and a molecular weight of 498.24 g/mol. Its IUPAC name is [hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID174003599
Molecular FormulaC10H17N2O13P3S
Molecular Weight498.24 g/mol
Exact Mass497.97
IUPAC Name[hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESCC1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=S)[nH]c1=O
InChIInChI=1S/C10H17N2O13P3S/c1-5-8(13)6(23-9(5)12-3-2-7(29)11-10(12)14)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-3,5-6,8-9,13H,4H2,1H3,(H,18,19)(H,20,21)(H,11,14,29)(H2,15,16,17)/t5?,6-,8?,9-/m1/s1
InChIKeyDXMKIVVYAVDTLH-YSUYKHJLSA-N
XLogP0.14
TPSA227.07 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.24
LogP ≤ 50.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 11707676
[[(2S,3R,4R,5S)-3-fluoro-4-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10207286
[[(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)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 155654758
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136962826
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
[(2R,3S,5R)-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 24875762
[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,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87221305
[[4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22251612
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 174003599) is [hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is CC1C(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=S)[nH]c1=O.
What is the InChIKey of [hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is DXMKIVVYAVDTLH-YSUYKHJLSA-N. The full InChI is InChI=1S/C10H17N2O13P3S/c1-5-8(13)6(23-9(5)12-3-2-7(29)11-10(12)14)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-3,5-6,8-9,13H,4H2,1H3,(H,18,19)(H,20,21)(H,11,14,29)(H2,15,16,17)/t5?,6-,8?,9-/m1/s1.
What are the key properties of [hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 498.24 g/mol, XLogP of 0.14, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,5R)-3-hydroxy-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174003599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).