(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium

C45H48Cl4I3N8O9V — CID 167679770

About (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium (PubChem CID 167679770) has the molecular formula C45H48Cl4I3N8O9V and a molecular weight of 1418.39 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium
• PubChem CID: 167679770
• Molecular Formula: C45H48Cl4I3N8O9V
• Molecular Weight: 1418.39 g/mol
• Exact Mass: 1415.89
• IUPAC Name: (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium
• SMILES: C.C[C@@]1(O)[C@@H]([C@H](OC(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]1O.Cc1ccc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@]2(C)O)cc1Cl.I[V](I)I.N
• InChI: InChI=1S/C25H20Cl3N3O5.C19H21ClN4O4.CH4.3HI.H3N.V/c1-25(34)19(32)23(31-10-9-15-21(28)29-12-30-22(15)31)36-20(25)18(14-7-8-16(26)17(27)11-14)35-24(33)13-5-3-2-4-6-13;1-9-3-4-10(7-12(9)20)13(25)15-19(2,27)14(26)18(28-15)24-6-5-11-16(21)22-8-23-17(11)24;;;;;;/h2-12,18-20,23,32,34H,1H3;3-8,13-15,18,25-27H,1-2H3,(H2,21,22,23);1H4;3*1H;1H3;/q;;;;;;;+3/p-3/t18-,19+,20-,23-,25+;13-,14+,15-,18-,19+;;;;;;/m11....../s1
• InChIKey: VXYXBDCCWOTIMY-ZTRVMVOHSA-K
• XLogP: 10.17
• TPSA: 268.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.39
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium?

The IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium (CID 167679770) is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium.

What is the SMILES notation for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium?

The canonical SMILES for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium is C.C[C@@]1(O)[C@@H]([C@H](OC(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]1O.Cc1ccc([C@@H](O)[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@H](O)[C@]2(C)O)cc1Cl.I[V](I)I.N.

What is the InChIKey of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium?

The InChIKey is VXYXBDCCWOTIMY-ZTRVMVOHSA-K. The full InChI is InChI=1S/C25H20Cl3N3O5.C19H21ClN4O4.CH4.3HI.H3N.V/c1-25(34)19(32)23(31-10-9-15-21(28)29-12-30-22(15)31)36-20(25)18(14-7-8-16(26)17(27)11-14)35-24(33)13-5-3-2-4-6-13;1-9-3-4-10(7-12(9)20)13(25)15-19(2,27)14(26)18(28-15)24-6-5-11-16(21)22-8-23-17(11)24;;;;;;/h2-12,18-20,23,32,34H,1H3;3-8,13-15,18,25-27H,1-2H3,(H2,21,22,23);1H4;3*1H;1H3;/q;;;;;;;+3/p-3/t18-,19+,20-,23-,25+;13-,14+,15-,18-,19+;;;;;;/m11....../s1.

What are the key properties of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium?

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium has a molecular weight of 1418.39 g/mol, XLogP of 10.17, 8 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(R)-(3-chloro-4-methylphenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;azane;[(R)-[(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-3-methyloxolan-2-yl]-(3,4-dichlorophenyl)methyl] benzoate;methane;triiodovanadium is sourced from PubChem (CID 167679770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).