[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate

C21H27N5O11 — CID 14332362

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate
SMILESCOc1nc2c(nc(N)n2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C
InChIInChI=1S/C21H27N5O11/c1-8(27)33-7-12-14(34-9(2)28)15(35-10(3)29)16(36-11(4)30)19(37-12)26-17-13(23-20(26)22)18(31)25(5)21(24-17)32-6/h12,14-16,19H,7H2,1-6H3,(H2,22,23)/t12-,14-,15+,16-,19-/m1/s1
InChIKeyCQSYYSJVRYTCKU-IIRRGFMQSA-N
MW525.47 g/mol
LogP-1.02
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate (PubChem CID 14332362) has the molecular formula C21H27N5O11 and a molecular weight of 525.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate
PubChem CID14332362
Molecular FormulaC21H27N5O11
Molecular Weight525.47 g/mol
Exact Mass525.17
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate
SMILESCOc1nc2c(nc(N)n2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C
InChIInChI=1S/C21H27N5O11/c1-8(27)33-7-12-14(34-9(2)28)15(35-10(3)29)16(36-11(4)30)19(37-12)26-17-13(23-20(26)22)18(31)25(5)21(24-17)32-6/h12,14-16,19H,7H2,1-6H3,(H2,22,23)/t12-,14-,15+,16-,19-/m1/s1
InChIKeyCQSYYSJVRYTCKU-IIRRGFMQSA-N
XLogP-1.02
TPSA202.39 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 59346356
[(2R,3R,5R)-3,4-diacetyloxy-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 59644814
[(2R,4S,5R)-3,4-diacetyloxy-5-[2-amino-6-oxo-8-(trifluoromethyl)-1H-purin-9-yl]oxolan-2-yl]methyl acetate
CID 137003177
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(8-bromo-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135462433
[3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate
CID 3996672
[(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-methyl-5,7-dioxo-4H-triazolo[4,5-d]pyrimidin-3-yl)oxan-2-yl]methyl acetate
CID 136704937
[3,4,5-triacetyloxy-6-(2,4-dioxopteridin-1-yl)oxan-2-yl]methyl acetate
CID 23423402
methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 134940230
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 134928391
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate (CID 14332362) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate is COc1nc2c(nc(N)n2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate?
The InChIKey is CQSYYSJVRYTCKU-IIRRGFMQSA-N. The full InChI is InChI=1S/C21H27N5O11/c1-8(27)33-7-12-14(34-9(2)28)15(35-10(3)29)16(36-11(4)30)19(37-12)26-17-13(23-20(26)22)18(31)25(5)21(24-17)32-6/h12,14-16,19H,7H2,1-6H3,(H2,22,23)/t12-,14-,15+,16-,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate has a molecular weight of 525.47 g/mol, XLogP of -1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(8-amino-2-methoxy-1-methyl-6-oxopurin-9-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 14332362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).