1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione

C21H22ClN2O9P — CID 42612038

About 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione (PubChem CID 42612038) has the molecular formula C21H22ClN2O9P and a molecular weight of 512.84 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
• PubChem CID: 42612038
• Molecular Formula: C21H22ClN2O9P
• Molecular Weight: 512.84 g/mol
• Exact Mass: 512.08
• IUPAC Name: 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
• SMILES: O=c1ccn([C@@H]2O[C@H](COP3(=O)OCc4cc(Cl)ccc4O3)[C@H]3OC4(CCCC4)O[C@H]32)c(=O)[nH]1
• InChI: InChI=1S/C21H22ClN2O9P/c22-13-3-4-14-12(9-13)10-28-34(27,33-14)29-11-15-17-18(32-21(31-17)6-1-2-7-21)19(30-15)24-8-5-16(25)23-20(24)26/h3-5,8-9,15,17-19H,1-2,6-7,10-11H2,(H,23,25,26)/t15-,17-,18-,19-,34?/m1/s1
• InChIKey: LISYWZMHDCHZOD-GBPZBMSVSA-N
• XLogP: 2.88
• TPSA: 127.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.84
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione (CID 42612038) is 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](COP3(=O)OCc4cc(Cl)ccc4O3)[C@H]3OC4(CCCC4)O[C@H]32)c(=O)[nH]1.

What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione?

The InChIKey is LISYWZMHDCHZOD-GBPZBMSVSA-N. The full InChI is InChI=1S/C21H22ClN2O9P/c22-13-3-4-14-12(9-13)10-28-34(27,33-14)29-11-15-17-18(32-21(31-17)6-1-2-7-21)19(30-15)24-8-5-16(25)23-20(24)26/h3-5,8-9,15,17-19H,1-2,6-7,10-11H2,(H,23,25,26)/t15-,17-,18-,19-,34?/m1/s1.

What are the key properties of 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione?

1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione has a molecular weight of 512.84 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,6R,6aR)-6-[(6-chloro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 42612038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).