[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane

C40H41ClFN13O9 — CID 158502351

IUPAC[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane
SMILESCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC(c6ccccc6)OC54)c3n2)c1.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OC(c3ccccc3)OC21.[2H]CF
InChIInChI=1S/C22H22N8O5.C17H16ClN5O4.CH3F/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;18-17-21-13(19)10-14(22-17)23(7-20-10)15-12-11(9(6-24)25-15)26-16(27-12)8-4-2-1-3-5-8;1-2/h2-8,10,13,15-16,20-21,31H,9H2,1H3,(H,24,32)(H2,23,27,28);1-5,7,9,11-12,15-16,24H,6H2,(H2,19,21,22);1H3/t13-,15+,16?,20-,21?;9-,11+,12?,15-,16?;/m11./s1/i;;1D
InChIKeyHKAVIKGRQCRXGE-LTFUTPSCSA-N
MW903.31 g/mol
LogP2.35
Rot. Bonds8

About [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane

[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane (PubChem CID 158502351) has the molecular formula C40H41ClFN13O9 and a molecular weight of 903.31 g/mol. Its IUPAC name is [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane.

Molecular Properties

Compound Name[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane
PubChem CID158502351
Molecular FormulaC40H41ClFN13O9
Molecular Weight903.31 g/mol
Exact Mass902.29
IUPAC Name[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane
SMILESCNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC(c6ccccc6)OC54)c3n2)c1.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OC(c3ccccc3)OC21.[2H]CF
InChIInChI=1S/C22H22N8O5.C17H16ClN5O4.CH3F/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;18-17-21-13(19)10-14(22-17)23(7-20-10)15-12-11(9(6-24)25-15)26-16(27-12)8-4-2-1-3-5-8;1-2/h2-8,10,13,15-16,20-21,31H,9H2,1H3,(H,24,32)(H2,23,27,28);1-5,7,9,11-12,15-16,24H,6H2,(H2,19,21,22);1H3/t13-,15+,16?,20-,21?;9-,11+,12?,15-,16?;/m11./s1/i;;1D
InChIKeyHKAVIKGRQCRXGE-LTFUTPSCSA-N
XLogP2.35
TPSA282.00 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.31
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane with MolForge

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Related Compounds

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
1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-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;1-[9-[(4R,6R,6aS)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide;1-[9-[(4R,6R,6aS)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
CID 161241664
1-[6-amino-9-[(3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
CID 59408597
1-[6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;hydrate
CID 171714162
1-[6-amino-9-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
CID 59341765
1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;(E)-but-2-enedioic acid
CID 71503163
1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;methanesulfonic acid
CID 71503179
1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-[(4-chlorophenyl)methyl]pyrazole-4-carboxamide
CID 59108295
1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
CID 122629510
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135432256
2-amino-9-[(4R,6R)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 169201565
1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide;1-[1-[6-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]ethanone;(3R,4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;ethyl 2-formyl-3-oxopropanoate;methane
CID 158899167

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane?
The IUPAC name of [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane (CID 158502351) is [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane.
What is the SMILES notation for [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane?
The canonical SMILES for [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane is CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H]5OC(c6ccccc6)OC54)c3n2)c1.Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]2OC(c3ccccc3)OC21.[2H]CF.
What is the InChIKey of [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane?
The InChIKey is HKAVIKGRQCRXGE-LTFUTPSCSA-N. The full InChI is InChI=1S/C22H22N8O5.C17H16ClN5O4.CH3F/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;18-17-21-13(19)10-14(22-17)23(7-20-10)15-12-11(9(6-24)25-15)26-16(27-12)8-4-2-1-3-5-8;1-2/h2-8,10,13,15-16,20-21,31H,9H2,1H3,(H,24,32)(H2,23,27,28);1-5,7,9,11-12,15-16,24H,6H2,(H2,19,21,22);1H3/t13-,15+,16?,20-,21?;9-,11+,12?,15-,16?;/m11./s1/i;;1D.
What are the key properties of [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane?
[(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane has a molecular weight of 903.31 g/mol, XLogP of 2.35, 8 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,6aS)-4-(6-amino-2-chloropurin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;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;deuterio(fluoro)methane is sourced from PubChem (CID 158502351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).