[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate

C11H18N3O13P3S — CID 11005896

IUPAC[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
SMILESO=c1nc2c(cn1[C@H]1C[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O1)CCON2
InChIInChI=1S/C11H18N3O13P3S/c15-7-3-9(14-4-6-1-2-23-13-10(6)12-11(14)16)25-8(7)5-24-30(22,31)27-29(20,21)26-28(17,18)19/h4,7-9,15H,1-3,5H2,(H,20,21)(H,22,31)(H,12,13,16)(H2,17,18,19)/t7-,8+,9+,30?/m0/s1
InChIKeyGPBFGCNUVSBOSM-ZQIZWCHISA-N
MW525.26 g/mol
LogP-0.75
Rot. Bonds8

About [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate

[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate (PubChem CID 11005896) has the molecular formula C11H18N3O13P3S and a molecular weight of 525.26 g/mol. Its IUPAC name is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
PubChem CID11005896
Molecular FormulaC11H18N3O13P3S
Molecular Weight525.26 g/mol
Exact Mass524.98
IUPAC Name[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate
SMILESO=c1nc2c(cn1[C@H]1C[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O1)CCON2
InChIInChI=1S/C11H18N3O13P3S/c15-7-3-9(14-4-6-1-2-23-13-10(6)12-11(14)16)25-8(7)5-24-30(22,31)27-29(20,21)26-28(17,18)19/h4,7-9,15H,1-3,5H2,(H,20,21)(H,22,31)(H,12,13,16)(H2,17,18,19)/t7-,8+,9+,30?/m0/s1
InChIKeyGPBFGCNUVSBOSM-ZQIZWCHISA-N
XLogP-0.75
TPSA228.36 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.26
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 22123505
[(2R,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 89084621
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 22568782
[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 57246891
[[(5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25245236
[[(3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174063489
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo(1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 169494030
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;methane
CID 159476288
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 52944171
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56846096
[[(2R,3S,5R)-5-(4-amino-5-formyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72544084

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate (CID 11005896) is [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate is O=c1nc2c(cn1[C@H]1C[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OP(=O)(O)O)O1)CCON2.
What is the InChIKey of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate?
The InChIKey is GPBFGCNUVSBOSM-ZQIZWCHISA-N. The full InChI is InChI=1S/C11H18N3O13P3S/c15-7-3-9(14-4-6-1-2-23-13-10(6)12-11(14)16)25-8(7)5-24-30(22,31)27-29(20,21)26-28(17,18)19/h4,7-9,15H,1-3,5H2,(H,20,21)(H,22,31)(H,12,13,16)(H2,17,18,19)/t7-,8+,9+,30?/m0/s1.
What are the key properties of [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate?
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 525.26 g/mol, XLogP of -0.75, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 11005896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).