[(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

C12H15N2O7PS — CID 10067187

IUPAC[(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2c1nc(C#N)cs1
InChIInChI=1S/C12H15N2O7PS/c1-12(2)20-8-7(4-18-22(15,16)17)19-10(9(8)21-12)11-14-6(3-13)5-23-11/h5,7-10H,4H2,1-2H3,(H2,15,16,17)/t7-,8-,9-,10-/m1/s1
InChIKeyLJRGTMCDSAJOHY-ZYUZMQFOSA-N
MW362.30 g/mol
LogP1.08
Rot. Bonds4

About [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

[(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (PubChem CID 10067187) has the molecular formula C12H15N2O7PS and a molecular weight of 362.30 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
PubChem CID10067187
Molecular FormulaC12H15N2O7PS
Molecular Weight362.30 g/mol
Exact Mass362.03
IUPAC Name[(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2c1nc(C#N)cs1
InChIInChI=1S/C12H15N2O7PS/c1-12(2)20-8-7(4-18-22(15,16)17)19-10(9(8)21-12)11-14-6(3-13)5-23-11/h5,7-10H,4H2,1-2H3,(H2,15,16,17)/t7-,8-,9-,10-/m1/s1
InChIKeyLJRGTMCDSAJOHY-ZYUZMQFOSA-N
XLogP1.08
TPSA131.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (CID 10067187) is [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2c1nc(C#N)cs1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
The InChIKey is LJRGTMCDSAJOHY-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H15N2O7PS/c1-12(2)20-8-7(4-18-22(15,16)17)19-10(9(8)21-12)11-14-6(3-13)5-23-11/h5,7-10H,4H2,1-2H3,(H2,15,16,17)/t7-,8-,9-,10-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
[(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate has a molecular weight of 362.30 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 10067187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).