[(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate

C22H31N5O5 — CID 165138248

IUPAC[(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate
SMILESC=C1[C@@H](OC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H31N5O5/c1-11-13(27-10-24-14-16(27)25-20(23)26-17(14)28)8-12(9-31-18(29)21(2,3)4)15(11)32-19(30)22(5,6)7/h10,12-13,15H,1,8-9H2,2-7H3,(H3,23,25,26,28)/t12-,13+,15-/m1/s1
InChIKeyKSHQUQGDZOORRW-VNHYZAJKSA-N
MW445.52 g/mol
LogP2.37
Rot. Bonds4

About [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate

[(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate (PubChem CID 165138248) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate
PubChem CID165138248
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name[(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate
SMILESC=C1[C@@H](OC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H31N5O5/c1-11-13(27-10-24-14-16(27)25-20(23)26-17(14)28)8-12(9-31-18(29)21(2,3)4)15(11)32-19(30)22(5,6)7/h10,12-13,15H,1,8-9H2,2-7H3,(H3,23,25,26,28)/t12-,13+,15-/m1/s1
InChIKeyKSHQUQGDZOORRW-VNHYZAJKSA-N
XLogP2.37
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]methyl hypoiodite
CID 137160203
acetic acid;2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135936918
2-amino-9-[(1S,3R,4S)-4-hydroxy-2-methylidene-3-(propan-2-yloxymethyl)cyclopentyl]-1H-purin-6-one
CID 136950687
2-amino-9-[(3R,4S)-3-(hydroxymethyl)-4-methyl-2-methylidenecyclopentyl]-1H-purin-6-one
CID 163868604
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
CID 176589166
2-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one
CID 135742598
2-amino-9-[(1S,4R)-4-[(2-methylpropan-2-yl)oxymethyl]cyclopent-2-en-1-yl]-1H-purin-6-one
CID 135547095
[(1R,3S,5S)-5-(2-amino-3-methylbutanoyl)oxy-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclopentyl]methyl 2-amino-3-methylbutanoate
CID 135923084
2-amino-9-(4-hydroxy-2-methylidenecyclopentyl)-1H-purin-6-one
CID 137031211
2-amino-9-[(3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 135616735
2-amino-9-[(1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
CID 141498659
[[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylidenecyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 147435465

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate (CID 165138248) is [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate is C=C1[C@@H](OC(=O)C(C)(C)C)[C@@H](COC(=O)C(C)(C)C)C[C@@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate?
The InChIKey is KSHQUQGDZOORRW-VNHYZAJKSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-11-13(27-10-24-14-16(27)25-20(23)26-17(14)28)8-12(9-31-18(29)21(2,3)4)15(11)32-19(30)22(5,6)7/h10,12-13,15H,1,8-9H2,2-7H3,(H3,23,25,26,28)/t12-,13+,15-/m1/s1.
What are the key properties of [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate?
[(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate has a molecular weight of 445.52 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxy)-3-methylidenecyclopentyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 165138248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).