[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate

C71H83N19O31 — CID 161203066

IUPAC[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21.CC(=O)OC1[C@@H](OC(C)=O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC(C)=O)[C@H]1OC(C)=O.CCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H21N5O8.C20H27N5O8.C16H19N5O8.C14H16N4O7/c1-10(27)32-15-13(8-31-20(30)12-6-4-3-5-7-12)34-19(16(15)33-11(2)28)26-9-23-14-17(26)24-21(22)25-18(14)29;1-4-5-6-7-13(28)30-8-12-15(31-10(2)26)16(32-11(3)27)19(33-12)25-9-22-14-17(25)23-20(21)24-18(14)29;1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25;1-6(20)23-10-8(3-19)25-14(11(10)24-7(2)21)18-5-17-9-12(18)15-4-16-13(9)22/h3-7,9,13,15-16,19H,8H2,1-2H3,(H3,22,24,25,29);9,12,15-16,19H,4-8H2,1-3H3,(H3,21,23,24,29);5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25);4-5,8,10-11,14,19H,3H2,1-2H3,(H,15,16,22)/t13-,15+,16?,19-;12-,15+,16?,19-;9-,11+,12?,15-;8-,10+,11?,14-/m1111/s1
InChIKeyUVFWREVIYTWNQC-DNTGBIEQSA-N
MW1698.55 g/mol
LogP-1.20
Rot. Bonds24

About [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate

[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate (PubChem CID 161203066) has the molecular formula C71H83N19O31 and a molecular weight of 1698.55 g/mol. Its IUPAC name is [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate
PubChem CID161203066
Molecular FormulaC71H83N19O31
Molecular Weight1698.55 g/mol
Exact Mass1697.55
IUPAC Name[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate
SMILESCC(=O)OC1[C@@H](OC(C)=O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21.CC(=O)OC1[C@@H](OC(C)=O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC(C)=O)[C@H]1OC(C)=O.CCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C21H21N5O8.C20H27N5O8.C16H19N5O8.C14H16N4O7/c1-10(27)32-15-13(8-31-20(30)12-6-4-3-5-7-12)34-19(16(15)33-11(2)28)26-9-23-14-17(26)24-21(22)25-18(14)29;1-4-5-6-7-13(28)30-8-12-15(31-10(2)26)16(32-11(3)27)19(33-12)25-9-22-14-17(25)23-20(21)24-18(14)29;1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25;1-6(20)23-10-8(3-19)25-14(11(10)24-7(2)21)18-5-17-9-12(18)15-4-16-13(9)22/h3-7,9,13,15-16,19H,8H2,1-2H3,(H3,22,24,25,29);9,12,15-16,19H,4-8H2,1-3H3,(H3,21,23,24,29);5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25);4-5,8,10-11,14,19H,3H2,1-2H3,(H,15,16,22)/t13-,15+,16?,19-;12-,15+,16?,19-;9-,11+,12?,15-;8-,10+,11?,14-/m1111/s1
InChIKeyUVFWREVIYTWNQC-DNTGBIEQSA-N
XLogP-1.20
TPSA678.79 Ų
H-Bond Donors8
H-Bond Acceptors46
Rotatable Bonds24
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001698.55
LogP ≤ 5-1.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate?
The IUPAC name of [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate (CID 161203066) is [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate.
What is the SMILES notation for [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate?
The canonical SMILES for [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate is CC(=O)OC1[C@@H](OC(C)=O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21.CC(=O)OC1[C@@H](OC(C)=O)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC(C)=O)[C@H]1OC(C)=O.CCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate?
The InChIKey is UVFWREVIYTWNQC-DNTGBIEQSA-N. The full InChI is InChI=1S/C21H21N5O8.C20H27N5O8.C16H19N5O8.C14H16N4O7/c1-10(27)32-15-13(8-31-20(30)12-6-4-3-5-7-12)34-19(16(15)33-11(2)28)26-9-23-14-17(26)24-21(22)25-18(14)29;1-4-5-6-7-13(28)30-8-12-15(31-10(2)26)16(32-11(3)27)19(33-12)25-9-22-14-17(25)23-20(21)24-18(14)29;1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25;1-6(20)23-10-8(3-19)25-14(11(10)24-7(2)21)18-5-17-9-12(18)15-4-16-13(9)22/h3-7,9,13,15-16,19H,8H2,1-2H3,(H3,22,24,25,29);9,12,15-16,19H,4-8H2,1-3H3,(H3,21,23,24,29);5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25);4-5,8,10-11,14,19H,3H2,1-2H3,(H,15,16,22)/t13-,15+,16?,19-;12-,15+,16?,19-;9-,11+,12?,15-;8-,10+,11?,14-/m1111/s1.
What are the key properties of [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate?
[(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate has a molecular weight of 1698.55 g/mol, XLogP of -1.20, 24 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-4-acetyloxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate;[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hexanoate is sourced from PubChem (CID 161203066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).