(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid

C18H20Cl2N4O8S — CID 137479779

About (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid (PubChem CID 137479779) has the molecular formula C18H20Cl2N4O8S and a molecular weight of 523.35 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid
• PubChem CID: 137479779
• Molecular Formula: C18H20Cl2N4O8S
• Molecular Weight: 523.35 g/mol
• Exact Mass: 522.04
• IUPAC Name: (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid
• SMILES: C[C@@]1(O)[C@@H](C(O)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.O=S(=O)(O)O
• InChI: InChI=1S/C18H18Cl2N4O4.H2O4S/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8;1-5(2,3)4/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23);(H2,1,2,3,4)/t12?,13-,14+,17+,18-;/m0./s1
• InChIKey: FWACSSOIWNIGKF-ALXQSETESA-N
• XLogP: 1.41
• TPSA: 201.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.35
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', '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-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid?

The IUPAC name of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid (CID 137479779) is (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid.

What is the SMILES notation for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid?

The canonical SMILES for (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid is C[C@@]1(O)[C@@H](C(O)c2ccc(Cl)c(Cl)c2)O[C@@H](n2ccc3c(N)ncnc32)[C@@H]1O.O=S(=O)(O)O.

What is the InChIKey of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid?

The InChIKey is FWACSSOIWNIGKF-ALXQSETESA-N. The full InChI is InChI=1S/C18H18Cl2N4O4.H2O4S/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8;1-5(2,3)4/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23);(H2,1,2,3,4)/t12?,13-,14+,17+,18-;/m0./s1.

What are the key properties of (2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid?

(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid has a molecular weight of 523.35 g/mol, XLogP of 1.41, 3 rotatable bonds, 6 hydrogen bond donors, and 10 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-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid is sourced from PubChem (CID 137479779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).