1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate

C43H52Cl3FN12O13P2 — CID 160849633

About 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate

1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate (PubChem CID 160849633) has the molecular formula C43H52Cl3FN12O13P2 and a molecular weight of 1132.26 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate
• PubChem CID: 160849633
• Molecular Formula: C43H52Cl3FN12O13P2
• Molecular Weight: 1132.26 g/mol
• Exact Mass: 1130.23
• IUPAC Name: 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(Cl)Oc1ccc(CN=[N+]=[N-])cc1.C[C@@]12OC3(CCCC3)O[C@@H]1[C@](CO)(CF)O[C@H]2n1ccc(=O)[nH]c1=O.[N-]=[N+]=NCc1ccc(O)cc1.[N-]=[N+]=NCc1ccc(OP(=O)(Cl)Cl)cc1
• InChI: InChI=1S/C16H21FN2O6.C13H18ClN4O4P.C7H6Cl2N3O2P.C7H7N3O/c1-14-11(23-16(25-14)5-2-3-6-16)15(8-17,9-20)24-12(14)19-7-4-10(21)18-13(19)22;1-9(2)21-13(19)10(3)17-23(14,20)22-12-6-4-11(5-7-12)8-16-18-15;8-15(9,13)14-7-3-1-6(2-4-7)5-11-12-10;8-10-9-5-6-1-3-7(11)4-2-6/h4,7,11-12,20H,2-3,5-6,8-9H2,1H3,(H,18,21,22);4-7,9-10H,8H2,1-3H3,(H,17,20);1-4H,5H2;1-4,11H,5H2/t11-,12+,14+,15+;10-,23?;;/m01../s1
• InChIKey: SJBZTABMVNNBCV-LDTVJMHQSA-N
• XLogP: 11.03
• TPSA: 360.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.26
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate?

The IUPAC name of 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate (CID 160849633) is 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate.

What is the SMILES notation for 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate?

The canonical SMILES for 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(Cl)Oc1ccc(CN=[N+]=[N-])cc1.C[C@@]12OC3(CCCC3)O[C@@H]1[C@](CO)(CF)O[C@H]2n1ccc(=O)[nH]c1=O.[N-]=[N+]=NCc1ccc(O)cc1.[N-]=[N+]=NCc1ccc(OP(=O)(Cl)Cl)cc1.

What is the InChIKey of 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate?

The InChIKey is SJBZTABMVNNBCV-LDTVJMHQSA-N. The full InChI is InChI=1S/C16H21FN2O6.C13H18ClN4O4P.C7H6Cl2N3O2P.C7H7N3O/c1-14-11(23-16(25-14)5-2-3-6-16)15(8-17,9-20)24-12(14)19-7-4-10(21)18-13(19)22;1-9(2)21-13(19)10(3)17-23(14,20)22-12-6-4-11(5-7-12)8-16-18-15;8-15(9,13)14-7-3-1-6(2-4-7)5-11-12-10;8-10-9-5-6-1-3-7(11)4-2-6/h4,7,11-12,20H,2-3,5-6,8-9H2,1H3,(H,18,21,22);4-7,9-10H,8H2,1-3H3,(H,17,20);1-4H,5H2;1-4,11H,5H2/t11-,12+,14+,15+;10-,23?;;/m01../s1.

What are the key properties of 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate?

1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate has a molecular weight of 1132.26 g/mol, XLogP of 11.03, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aS)-6-(fluoromethyl)-6-(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-(azidomethyl)-4-dichlorophosphoryloxybenzene;4-(azidomethyl)phenol;propan-2-yl (2R)-2-[[[4-(azidomethyl)phenoxy]-chlorophosphoryl]amino]propanoate is sourced from PubChem (CID 160849633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).