[hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C11H15N2O12P3S2 — CID 170003400

IUPAC[hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2ccc3ncsc3c2=S)C[C@H]1O
InChIInChI=1S/C11H15N2O12P3S2/c14-7-3-9(13-2-1-6-10(11(13)29)30-5-12-6)23-8(7)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5,7-9,14H,3-4H2,(H,18,19)(H,20,21)(H2,15,16,17)/t7-,8?,9?/m1/s1
InChIKeySWMNGDMSJWJGIB-AFPNSQJFSA-N
MW524.30 g/mol
LogP1.82
Rot. Bonds8

About [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 170003400) has the molecular formula C11H15N2O12P3S2 and a molecular weight of 524.30 g/mol. Its IUPAC name is [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
PubChem CID170003400
Molecular FormulaC11H15N2O12P3S2
Molecular Weight524.30 g/mol
Exact Mass523.93
IUPAC Name[hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2ccc3ncsc3c2=S)C[C@H]1O
InChIInChI=1S/C11H15N2O12P3S2/c14-7-3-9(13-2-1-6-10(11(13)29)30-5-12-6)23-8(7)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5,7-9,14H,3-4H2,(H,18,19)(H,20,21)(H2,15,16,17)/t7-,8?,9?/m1/s1
InChIKeySWMNGDMSJWJGIB-AFPNSQJFSA-N
XLogP1.82
TPSA207.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.30
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] 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-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121403807
[hydroxy-[[(2R,5R)-3-hydroxy-5-(2-methyl-4-sulfanylidenethieno[3,2-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 146330391
[(2R,3S,5R)-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 24875762
[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170014744
[[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72699252
[[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174005573
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
[[5-(5-amino-4-carbamoylimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53462799
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
lithium [[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 171035873
[[(2R,3R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 99938005

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 170003400) is [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2ccc3ncsc3c2=S)C[C@H]1O.
What is the InChIKey of [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
The InChIKey is SWMNGDMSJWJGIB-AFPNSQJFSA-N. The full InChI is InChI=1S/C11H15N2O12P3S2/c14-7-3-9(13-2-1-6-10(11(13)29)30-5-12-6)23-8(7)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5,7-9,14H,3-4H2,(H,18,19)(H,20,21)(H2,15,16,17)/t7-,8?,9?/m1/s1.
What are the key properties of [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?
[hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 524.30 g/mol, XLogP of 1.82, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[[(3R)-3-hydroxy-5-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 170003400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).