1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane

C39H52ClN6O21P3S7 — CID 165075740

About 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane

1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane (PubChem CID 165075740) has the molecular formula C39H52ClN6O21P3S7 and a molecular weight of 1293.71 g/mol. Its IUPAC name is 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane.

Molecular Properties

• Compound Name: 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane
• PubChem CID: 165075740
• Molecular Formula: C39H52ClN6O21P3S7
• Molecular Weight: 1293.71 g/mol
• Exact Mass: 1292.01
• IUPAC Name: 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane
• SMILES: COC1OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O.COC1OC2[C@@H](O1)[C@@H](COP1(=S)SCCS1)O[C@H]2n1ccc(=O)[nH]c1=O.COC1OC2[C@@H](O1)[C@@H](COP1SCCS1)O[C@H]2n1ccc(=O)[nH]c1=O.ClP1SCCS1
• InChI: InChI=1S/C13H17N2O7PS3.C13H17N2O7PS2.C11H14N2O7.C2H4ClPS2/c1-18-13-21-9-7(6-19-23(24)25-4-5-26-23)20-11(10(9)22-13)15-3-2-8(16)14-12(15)17;1-18-13-21-9-7(6-19-23-24-4-5-25-23)20-11(10(9)22-13)15-3-2-8(16)14-12(15)17;1-17-11-19-7-5(4-14)18-9(8(7)20-11)13-3-2-6(15)12-10(13)16;3-4-5-1-2-6-4/h2-3,7,9-11,13H,4-6H2,1H3,(H,14,16,17);2-3,7,9-11,13H,4-6H2,1H3,(H,14,16,17);2-3,5,7-9,11,14H,4H2,1H3,(H,12,15,16);1-2H2/t2*7-,9+,10?,11-,13?;5-,7+,8?,9-,11?;/m111./s1
• InChIKey: UGTBQZSXWYBTPN-GTOCMFCFSA-N
• XLogP: 2.81
• TPSA: 314.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.71
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane?

The IUPAC name of 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane (CID 165075740) is 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane.

What is the SMILES notation for 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane?

The canonical SMILES for 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane is COC1OC2[C@@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O.COC1OC2[C@@H](O1)[C@@H](COP1(=S)SCCS1)O[C@H]2n1ccc(=O)[nH]c1=O.COC1OC2[C@@H](O1)[C@@H](COP1SCCS1)O[C@H]2n1ccc(=O)[nH]c1=O.ClP1SCCS1.

What is the InChIKey of 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane?

The InChIKey is UGTBQZSXWYBTPN-GTOCMFCFSA-N. The full InChI is InChI=1S/C13H17N2O7PS3.C13H17N2O7PS2.C11H14N2O7.C2H4ClPS2/c1-18-13-21-9-7(6-19-23(24)25-4-5-26-23)20-11(10(9)22-13)15-3-2-8(16)14-12(15)17;1-18-13-21-9-7(6-19-23-24-4-5-25-23)20-11(10(9)22-13)15-3-2-8(16)14-12(15)17;1-17-11-19-7-5(4-14)18-9(8(7)20-11)13-3-2-6(15)12-10(13)16;3-4-5-1-2-6-4/h2-3,7,9-11,13H,4-6H2,1H3,(H,14,16,17);2-3,7,9-11,13H,4-6H2,1H3,(H,14,16,17);2-3,5,7-9,11,14H,4H2,1H3,(H,12,15,16);1-2H2/t2*7-,9+,10?,11-,13?;5-,7+,8?,9-,11?;/m111./s1.

What are the key properties of 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane?

1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane has a molecular weight of 1293.71 g/mol, XLogP of 2.81, 13 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,6R,6aS)-6-(1,3,2-dithiaphospholan-2-yloxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-6-(hydroxymethyl)-2-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;1-[(4R,6R,6aS)-2-methoxy-6-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;2-chloro-1,3,2-dithiaphospholane is sourced from PubChem (CID 165075740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).