7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide

C13H18N6O5 — CID 10286689

About 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide (PubChem CID 10286689) has the molecular formula C13H18N6O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide.

Molecular Properties

• Compound Name: 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide
• PubChem CID: 10286689
• Molecular Formula: C13H18N6O5
• Molecular Weight: 338.32 g/mol
• Exact Mass: 338.13
• IUPAC Name: 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide
• SMILES: [H]/N=C(\N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)c2ncnc(NO)c12
• InChI: InChI=1S/C13H18N6O5/c1-13(22)8(21)6(3-20)24-12(13)19-2-5(9(14)15)7-10(18-23)16-4-17-11(7)19/h2,4,6,8,12,20-23H,3H2,1H3,(H3,14,15)(H,16,17,18)/t6-,8-,12-,13-/m1/s1
• InChIKey: PMWBIHVOSODGFW-CZTVAOSCSA-N
• XLogP: -1.48
• TPSA: 182.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	338.32
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide?

The IUPAC name of 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide (CID 10286689) is 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide.

What is the SMILES notation for 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide?

The canonical SMILES for 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide is [H]/N=C(\N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)O)c2ncnc(NO)c12.

What is the InChIKey of 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide?

The InChIKey is PMWBIHVOSODGFW-CZTVAOSCSA-N. The full InChI is InChI=1S/C13H18N6O5/c1-13(22)8(21)6(3-20)24-12(13)19-2-5(9(14)15)7-10(18-23)16-4-17-11(7)19/h2,4,6,8,12,20-23H,3H2,1H3,(H3,14,15)(H,16,17,18)/t6-,8-,12-,13-/m1/s1.

What are the key properties of 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide?

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide has a molecular weight of 338.32 g/mol, XLogP of -1.48, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carboximidamide is sourced from PubChem (CID 10286689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).