methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate

C28H31N2O10P — CID 70022753

IUPACmethyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nccn([C@@H]2O[C@H](COP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]32)c1=O
InChIInChI=1S/C28H31N2O10P/c1-28(2)39-23-21(38-26(24(23)40-28)30-15-14-29-22(25(30)31)27(32)34-3)18-37-41(33,35-16-19-10-6-4-7-11-19)36-17-20-12-8-5-9-13-20/h4-15,21,23-24,26H,16-18H2,1-3H3/t21-,23+,24+,26-/m1/s1
InChIKeyOZZIMYMDKRTHRV-BPEMXEAKSA-N
MW586.53 g/mol
LogP4.01
Rot. Bonds11

About methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate

methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate (PubChem CID 70022753) has the molecular formula C28H31N2O10P and a molecular weight of 586.53 g/mol. Its IUPAC name is methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate
PubChem CID70022753
Molecular FormulaC28H31N2O10P
Molecular Weight586.53 g/mol
Exact Mass586.17
IUPAC Namemethyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nccn([C@@H]2O[C@H](COP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]32)c1=O
InChIInChI=1S/C28H31N2O10P/c1-28(2)39-23-21(38-26(24(23)40-28)30-15-14-29-22(25(30)31)27(32)34-3)18-37-41(33,35-16-19-10-6-4-7-11-19)36-17-20-12-8-5-9-13-20/h4-15,21,23-24,26H,16-18H2,1-3H3/t21-,23+,24+,26-/m1/s1
InChIKeyOZZIMYMDKRTHRV-BPEMXEAKSA-N
XLogP4.01
TPSA133.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate?
The IUPAC name of methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate (CID 70022753) is methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate?
The canonical SMILES for methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate is COC(=O)c1nccn([C@@H]2O[C@H](COP(=O)(OCc3ccccc3)OCc3ccccc3)[C@@H]3OC(C)(C)O[C@@H]32)c1=O.
What is the InChIKey of methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate?
The InChIKey is OZZIMYMDKRTHRV-BPEMXEAKSA-N. The full InChI is InChI=1S/C28H31N2O10P/c1-28(2)39-23-21(38-26(24(23)40-28)30-15-14-29-22(25(30)31)27(32)34-3)18-37-41(33,35-16-19-10-6-4-7-11-19)36-17-20-12-8-5-9-13-20/h4-15,21,23-24,26H,16-18H2,1-3H3/t21-,23+,24+,26-/m1/s1.
What are the key properties of methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate?
methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate has a molecular weight of 586.53 g/mol, XLogP of 4.01, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aS,4R,6R,6aS)-6-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxopyrazine-2-carboxylate is sourced from PubChem (CID 70022753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).