methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate

C14H17N5O6 — CID 90821417

About methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate

methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate (PubChem CID 90821417) has the molecular formula C14H17N5O6 and a molecular weight of 351.32 g/mol. Its IUPAC name is methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
• PubChem CID: 90821417
• Molecular Formula: C14H17N5O6
• Molecular Weight: 351.32 g/mol
• Exact Mass: 351.12
• IUPAC Name: methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate
• SMILES: COC(=O)C=Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
• InChI: InChI=1S/C14H17N5O6/c1-24-8(21)3-2-6-9-12(15)16-5-17-13(9)19(18-6)14-11(23)10(22)7(4-20)25-14/h2-3,5,7,10-11,14,20,22-23H,4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14-/m1/s1
• InChIKey: IQUMCQYOAKEBLB-FRJWGUMJSA-N
• XLogP: -1.79
• TPSA: 165.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.32
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?

The IUPAC name of methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate (CID 90821417) is methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate.

What is the SMILES notation for methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?

The canonical SMILES for methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate is COC(=O)C=Cc1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12.

What is the InChIKey of methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?

The InChIKey is IQUMCQYOAKEBLB-FRJWGUMJSA-N. The full InChI is InChI=1S/C14H17N5O6/c1-24-8(21)3-2-6-9-12(15)16-5-17-13(9)19(18-6)14-11(23)10(22)7(4-20)25-14/h2-3,5,7,10-11,14,20,22-23H,4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14-/m1/s1.

What are the key properties of methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate?

methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate has a molecular weight of 351.32 g/mol, XLogP of -1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-enoate is sourced from PubChem (CID 90821417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).