1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

C37H52Cl3N9O13 — CID 159193441

About 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 159193441) has the molecular formula C37H52Cl3N9O13 and a molecular weight of 937.23 g/mol. Its IUPAC name is 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
• PubChem CID: 159193441
• Molecular Formula: C37H52Cl3N9O13
• Molecular Weight: 937.23 g/mol
• Exact Mass: 935.28
• IUPAC Name: 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
• SMILES: CC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@@H]2OC3(CCCC3)O[C@@H]21.CC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.Nc1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C16H22ClN3O4.C11H16ClN3O4.C10H14ClN3O5/c1-2-15(9-17)12-11(22-16(23-12)6-3-4-7-16)13(24-15)20-8-5-10(18)19-14(20)21;1-2-11(5-12)8(17)7(16)9(19-11)15-4-3-6(13)14-10(15)18;11-3-10(4-15)7(17)6(16)8(19-10)14-2-1-5(12)13-9(14)18/h5,8,11-13H,2-4,6-7,9H2,1H3,(H2,18,19,21);3-4,7-9,16-17H,2,5H2,1H3,(H2,13,14,18);1-2,6-8,15-17H,3-4H2,(H2,12,13,18)/t11-,12+,13-,15+;7-,8+,9-,11+;6-,7+,8-,10-/m111/s1
• InChIKey: KOJJNXDNVDKZDP-SLMCKUKRSA-N
• XLogP: -0.69
• TPSA: 330.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.23
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one (CID 159193441) is 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is CC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@@H]2OC3(CCCC3)O[C@@H]21.CC[C@@]1(CCl)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.Nc1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@H]2O)c(=O)n1.

What is the InChIKey of 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

The InChIKey is KOJJNXDNVDKZDP-SLMCKUKRSA-N. The full InChI is InChI=1S/C16H22ClN3O4.C11H16ClN3O4.C10H14ClN3O5/c1-2-15(9-17)12-11(22-16(23-12)6-3-4-7-16)13(24-15)20-8-5-10(18)19-14(20)21;1-2-11(5-12)8(17)7(16)9(19-11)15-4-3-6(13)14-10(15)18;11-3-10(4-15)7(17)6(16)8(19-10)14-2-1-5(12)13-9(14)18/h5,8,11-13H,2-4,6-7,9H2,1H3,(H2,18,19,21);3-4,7-9,16-17H,2,5H2,1H3,(H2,13,14,18);1-2,6-8,15-17H,3-4H2,(H2,12,13,18)/t11-,12+,13-,15+;7-,8+,9-,11+;6-,7+,8-,10-/m111/s1.

What are the key properties of 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one?

1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 937.23 g/mol, XLogP of -0.69, 9 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,4R,6R,6aR)-4-(chloromethyl)-4-ethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]-4-aminopyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3R,4S,5R)-5-(chloromethyl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 159193441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).