[(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate

C22H24N6O3 — CID 142266647

IUPAC[(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](C)[C@H](n2cc3c4c(ncnc42)N(Cc2ccccc2)N=C3N)O1
InChIInChI=1S/C22H24N6O3/c1-13-8-16(11-30-14(2)29)31-22(13)27-10-17-18-20(27)24-12-25-21(18)28(26-19(17)23)9-15-6-4-3-5-7-15/h3-7,10,12-13,16,22H,8-9,11H2,1-2H3,(H2,23,26)/t13-,16-,22+/m0/s1
InChIKeyYXPIDDNCAMRQDP-UMLSUDCWSA-N
MW420.47 g/mol
LogP2.56
Rot. Bonds5

About [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate

[(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate (PubChem CID 142266647) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate
PubChem CID142266647
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name[(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](C)[C@H](n2cc3c4c(ncnc42)N(Cc2ccccc2)N=C3N)O1
InChIInChI=1S/C22H24N6O3/c1-13-8-16(11-30-14(2)29)31-22(13)27-10-17-18-20(27)24-12-25-21(18)28(26-19(17)23)9-15-6-4-3-5-7-15/h3-7,10,12-13,16,22H,8-9,11H2,1-2H3,(H2,23,26)/t13-,16-,22+/m0/s1
InChIKeyYXPIDDNCAMRQDP-UMLSUDCWSA-N
XLogP2.56
TPSA107.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate with MolForge

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Related Compounds

4-amino-7-[(2R,3S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 142834340
[(2R,3R,4R,5R)-5-(5-acetamido-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 10719787
(Z)-3-[4-amino-7-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enal
CID 143012505
[(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate
CID 46948698
2-[(2S,3S,4S,5S)-2-(acetyloxymethyl)-5-(9-benzylpurin-6-yl)-4-(carboxymethyl)oxolan-3-yl]acetic acid
CID 175356782
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-(butanoylamino)-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl]oxolan-2-yl]methyl acetate
CID 10673420
[(2R,3S,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 25176127
[(2S,4R,5R)-4-acetyloxy-5-[5-benzyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87409419
(3R,5S)-2-(4-amino-5-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 138565768
[5-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-4-methyloxolan-2-yl]methyl acetate;carbonic acid
CID 143771058
sodium [5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172872982

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate (CID 142266647) is [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](C)[C@H](n2cc3c4c(ncnc42)N(Cc2ccccc2)N=C3N)O1.
What is the InChIKey of [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate?
The InChIKey is YXPIDDNCAMRQDP-UMLSUDCWSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-13-8-16(11-30-14(2)29)31-22(13)27-10-17-18-20(27)24-12-25-21(18)28(26-19(17)23)9-15-6-4-3-5-7-15/h3-7,10,12-13,16,22H,8-9,11H2,1-2H3,(H2,23,26)/t13-,16-,22+/m0/s1.
What are the key properties of [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate?
[(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 420.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-(5-amino-7-benzyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 142266647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).