4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

C18H20N6O5 — CID 164618313

IUPAC4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESNc1ncnc2c1c(C(=O)NCc1ccccc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N6O5/c19-15-11-12(17(28)20-6-9-4-2-1-3-5-9)23-24(16(11)22-8-21-15)18-14(27)13(26)10(7-25)29-18/h1-5,8,10,13-14,18,25-27H,6-7H2,(H,20,28)(H2,19,21,22)/t10-,13-,14-,18-/m1/s1
InChIKeyVQXUHPBHTSISEF-OXQGGJHDSA-N
MW400.40 g/mol
LogP-1.05
Rot. Bonds5

About 4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 164618313) has the molecular formula C18H20N6O5 and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
PubChem CID164618313
Molecular FormulaC18H20N6O5
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
SMILESNc1ncnc2c1c(C(=O)NCc1ccccc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N6O5/c19-15-11-12(17(28)20-6-9-4-2-1-3-5-9)23-24(16(11)22-8-21-15)18-14(27)13(26)10(7-25)29-18/h1-5,8,10,13-14,18,25-27H,6-7H2,(H,20,28)(H2,19,21,22)/t10-,13-,14-,18-/m1/s1
InChIKeyVQXUHPBHTSISEF-OXQGGJHDSA-N
XLogP-1.05
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The IUPAC name of 4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 164618313) is 4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The canonical SMILES for 4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is Nc1ncnc2c1c(C(=O)NCc1ccccc1)nn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
The InChIKey is VQXUHPBHTSISEF-OXQGGJHDSA-N. The full InChI is InChI=1S/C18H20N6O5/c19-15-11-12(17(28)20-6-9-4-2-1-3-5-9)23-24(16(11)22-8-21-15)18-14(27)13(26)10(7-25)29-18/h1-5,8,10,13-14,18,25-27H,6-7H2,(H,20,28)(H2,19,21,22)/t10-,13-,14-,18-/m1/s1.
What are the key properties of 4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide?
4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 400.40 g/mol, XLogP of -1.05, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 164618313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).