1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide

C22H22N8O5 — CID 122629512

IUPAC1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
SMILESCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC(c6ccccc6)OC54)c3n2)c1
InChIInChI=1S/C22H22N8O5/c1-24-19(32)12-7-26-30(8-12)22-27-17(23)14-18(28-22)29(10-25-14)20-16-15(13(9-31)33-20)34-21(35-16)11-5-3-2-4-6-11/h2-8,10,13,15-16,20-21,31H,9H2,1H3,(H,24,32)(H2,23,27,28)/t13-,15+,16?,20-,21?/m1/s1
InChIKeyCRBVSRBTSQYBFH-GZFHBYSBSA-N
MW478.47 g/mol
LogP0.33
Rot. Bonds5

About 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide

1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide (PubChem CID 122629512) has the molecular formula C22H22N8O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
PubChem CID122629512
Molecular FormulaC22H22N8O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
SMILESCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC(c6ccccc6)OC54)c3n2)c1
InChIInChI=1S/C22H22N8O5/c1-24-19(32)12-7-26-30(8-12)22-27-17(23)14-18(28-22)29(10-25-14)20-16-15(13(9-31)33-20)34-21(35-16)11-5-3-2-4-6-11/h2-8,10,13,15-16,20-21,31H,9H2,1H3,(H,24,32)(H2,23,27,28)/t13-,15+,16?,20-,21?/m1/s1
InChIKeyCRBVSRBTSQYBFH-GZFHBYSBSA-N
XLogP0.33
TPSA164.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide (CID 122629512) is 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide is CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC(c6ccccc6)OC54)c3n2)c1.
What is the InChIKey of 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?
The InChIKey is CRBVSRBTSQYBFH-GZFHBYSBSA-N. The full InChI is InChI=1S/C22H22N8O5/c1-24-19(32)12-7-26-30(8-12)22-27-17(23)14-18(28-22)29(10-25-14)20-16-15(13(9-31)33-20)34-21(35-16)11-5-3-2-4-6-11/h2-8,10,13,15-16,20-21,31H,9H2,1H3,(H,24,32)(H2,23,27,28)/t13-,15+,16?,20-,21?/m1/s1.
What are the key properties of 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide?
1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide has a molecular weight of 478.47 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 122629512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).