[(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate

C24H31IN2O13 — CID 132510533

About [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate (PubChem CID 132510533) has the molecular formula C24H31IN2O13 and a molecular weight of 682.42 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate
• PubChem CID: 132510533
• Molecular Formula: C24H31IN2O13
• Molecular Weight: 682.42 g/mol
• Exact Mass: 682.09
• IUPAC Name: [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(C)(C)O[C@@H]32)[C@@H](I)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C24H31IN2O13/c1-10(28)33-8-13-17(35-11(2)29)19(36-12(3)30)16(25)22(38-13)34-9-14-18-20(40-24(4,5)39-18)21(37-14)27-7-6-15(31)26-23(27)32/h6-7,13-14,16-22H,8-9H2,1-5H3,(H,26,31,32)/t13-,14-,16+,17-,18-,19-,20-,21-,22+/m1/s1
• InChIKey: FMJGKAZDRABUGZ-ZXBDIBPVSA-N
• XLogP: -0.07
• TPSA: 179.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.42
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate (CID 132510533) is [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(C)(C)O[C@@H]32)[C@@H](I)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate?

The InChIKey is FMJGKAZDRABUGZ-ZXBDIBPVSA-N. The full InChI is InChI=1S/C24H31IN2O13/c1-10(28)33-8-13-17(35-11(2)29)19(36-12(3)30)16(25)22(38-13)34-9-14-18-20(40-24(4,5)39-18)21(37-14)27-7-6-15(31)26-23(27)32/h6-7,13-14,16-22H,8-9H2,1-5H3,(H,26,31,32)/t13-,14-,16+,17-,18-,19-,20-,21-,22+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate has a molecular weight of 682.42 g/mol, XLogP of -0.07, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3,4-diacetyloxy-5-iodooxan-2-yl]methyl acetate is sourced from PubChem (CID 132510533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).