[(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C23H33N5O8 — CID 21177237

IUPAC[(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1OC(n2cnc3c(=O)n(C)c(N)nc32)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C23H33N5O8/c1-10(2)20(30)33-8-13-15(35-21(31)11(3)4)16(36-22(32)12(5)6)19(34-13)28-9-25-14-17(28)26-23(24)27(7)18(14)29/h9-13,15-16,19H,8H2,1-7H3,(H2,24,26)/t13-,15-,16-,19?/m1/s1
InChIKeyBEAABZFRESSWAK-XAUNWSGPSA-N
MW507.54 g/mol
LogP0.94
Rot. Bonds8

About [(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 21177237) has the molecular formula C23H33N5O8 and a molecular weight of 507.54 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID21177237
Molecular FormulaC23H33N5O8
Molecular Weight507.54 g/mol
Exact Mass507.23
IUPAC Name[(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OC[C@H]1OC(n2cnc3c(=O)n(C)c(N)nc32)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C23H33N5O8/c1-10(2)20(30)33-8-13-15(35-21(31)11(3)4)16(36-22(32)12(5)6)19(34-13)28-9-25-14-17(28)26-23(24)27(7)18(14)29/h9-13,15-16,19H,8H2,1-7H3,(H2,24,26)/t13-,15-,16-,19?/m1/s1
InChIKeyBEAABZFRESSWAK-XAUNWSGPSA-N
XLogP0.94
TPSA166.86 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
[(2R,3R,4R)-3,4-bis(2-methylpropanoyloxy)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 59069998
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(2-methylpropanoylimino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101418870
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-bromo-7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 155374716
[(2R,3R,4R,5R)-5-[6-acetamido-2-(diethoxymethyl)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 170901982
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 21177237) is [(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@H]1OC(n2cnc3c(=O)n(C)c(N)nc32)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is BEAABZFRESSWAK-XAUNWSGPSA-N. The full InChI is InChI=1S/C23H33N5O8/c1-10(2)20(30)33-8-13-15(35-21(31)11(3)4)16(36-22(32)12(5)6)19(34-13)28-9-25-14-17(28)26-23(24)27(7)18(14)29/h9-13,15-16,19H,8H2,1-7H3,(H2,24,26)/t13-,15-,16-,19?/m1/s1.
What are the key properties of [(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 507.54 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-(2-amino-1-methyl-6-oxopurin-9-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 21177237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).