sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine

C48H69ClI2N9NaO13S3 — CID 158651567

About sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine

sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine (PubChem CID 158651567) has the molecular formula C48H69ClI2N9NaO13S3 and a molecular weight of 1388.58 g/mol. Its IUPAC name is sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine.

Molecular Properties

• Compound Name: sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine
• PubChem CID: 158651567
• Molecular Formula: C48H69ClI2N9NaO13S3
• Molecular Weight: 1388.58 g/mol
• Exact Mass: 1387.19
• IUPAC Name: sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine
• SMILES: C.CC[C@H]1OC(n2cc(C)c3c(=O)[nH]c(SC)nc32)C2OC(C)(C)OC21.CC[C@H]1O[C@@H](Cl)C2OC(C)(C)OC21.CSc1nc2[nH]cc(C)c2c(=O)[nH]1.CSc1nc2c(c(C)cn2C2O[C@H](CO)C(O)C2O)c(=O)[nH]1.II.[H-].[Na+]
• InChI: InChI=1S/C17H23N3O4S.C13H17N3O5S.C9H15ClO3.C8H9N3OS.CH4.I2.Na.H/c1-6-9-11-12(24-17(3,4)23-11)15(22-9)20-7-8(2)10-13(20)18-16(25-5)19-14(10)21;1-5-3-16(12-9(19)8(18)6(4-17)21-12)10-7(5)11(20)15-13(14-10)22-2;1-4-5-6-7(8(10)11-5)13-9(2,3)12-6;1-4-3-9-6-5(4)7(12)11-8(10-6)13-2;;1-2;;/h7,9,11-12,15H,6H2,1-5H3,(H,18,19,21);3,6,8-9,12,17-19H,4H2,1-2H3,(H,14,15,20);5-8H,4H2,1-3H3;3H,1-2H3,(H2,9,10,11,12);1H4;;;/q;;;;;;+1;-1/t9-,11?,12?,15?;6-,8?,9?,12?;5-,6?,7?,8-;;;;;/m111...../s1
• InChIKey: IJWDKOOVAMTKET-CYTXSJQMSA-N
• XLogP: 4.63
• TPSA: 288.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine?

The IUPAC name of sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine (CID 158651567) is sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine.

What is the SMILES notation for sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine?

The canonical SMILES for sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine is C.CC[C@H]1OC(n2cc(C)c3c(=O)[nH]c(SC)nc32)C2OC(C)(C)OC21.CC[C@H]1O[C@@H](Cl)C2OC(C)(C)OC21.CSc1nc2[nH]cc(C)c2c(=O)[nH]1.CSc1nc2c(c(C)cn2C2O[C@H](CO)C(O)C2O)c(=O)[nH]1.II.[H-].[Na+].

What is the InChIKey of sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine?

The InChIKey is IJWDKOOVAMTKET-CYTXSJQMSA-N. The full InChI is InChI=1S/C17H23N3O4S.C13H17N3O5S.C9H15ClO3.C8H9N3OS.CH4.I2.Na.H/c1-6-9-11-12(24-17(3,4)23-11)15(22-9)20-7-8(2)10-13(20)18-16(25-5)19-14(10)21;1-5-3-16(12-9(19)8(18)6(4-17)21-12)10-7(5)11(20)15-13(14-10)22-2;1-4-5-6-7(8(10)11-5)13-9(2,3)12-6;1-4-3-9-6-5(4)7(12)11-8(10-6)13-2;;1-2;;/h7,9,11-12,15H,6H2,1-5H3,(H,18,19,21);3,6,8-9,12,17-19H,4H2,1-2H3,(H,14,15,20);5-8H,4H2,1-3H3;3H,1-2H3,(H2,9,10,11,12);1H4;;;/q;;;;;;+1;-1/t9-,11?,12?,15?;6-,8?,9?,12?;5-,6?,7?,8-;;;;;/m111...../s1.

What are the key properties of sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine?

sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine has a molecular weight of 1388.58 g/mol, XLogP of 4.63, 8 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(4S,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-[(6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-methyl-2-methylsulfanyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;hydride;methane;5-methyl-2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;molecular iodine is sourced from PubChem (CID 158651567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).