[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one

C33H44N10O11 — CID 162078137

IUPAC[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one
SMILESCC[C@H]1O[C@@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)c(=O)n2CC1CC1
InChIInChI=1S/C19H25N5O6.C14H19N5O5/c1-4-13-14(28-9(2)25)15(29-10(3)26)17(30-13)24-16-12(7-21-18(20)22-16)23(19(24)27)8-11-5-6-11;15-13-16-3-7-11(17-13)19(14(23)18(7)4-6-1-2-6)12-10(22)9(21)8(5-20)24-12/h7,11,13-15,17H,4-6,8H2,1-3H3,(H2,20,21,22);3,6,8-10,12,20-22H,1-2,4-5H2,(H2,15,16,17)/t13-,14+,15-,17-;8-,9+,10-,12-/m11/s1
InChIKeyZBZCJTSLFJQLNT-PSUQZFDOSA-N
MW756.77 g/mol
LogP-1.05
Rot. Bonds10

About [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one

[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one (PubChem CID 162078137) has the molecular formula C33H44N10O11 and a molecular weight of 756.77 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one
PubChem CID162078137
Molecular FormulaC33H44N10O11
Molecular Weight756.77 g/mol
Exact Mass756.32
IUPAC Name[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one
SMILESCC[C@H]1O[C@@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)c(=O)n2CC1CC1
InChIInChI=1S/C19H25N5O6.C14H19N5O5/c1-4-13-14(28-9(2)25)15(29-10(3)26)17(30-13)24-16-12(7-21-18(20)22-16)23(19(24)27)8-11-5-6-11;15-13-16-3-7-11(17-13)19(14(23)18(7)4-6-1-2-6)12-10(22)9(21)8(5-20)24-12/h7,11,13-15,17H,4-6,8H2,1-3H3,(H2,20,21,22);3,6,8-10,12,20-22H,1-2,4-5H2,(H2,15,16,17)/t13-,14+,15-,17-;8-,9+,10-,12-/m11/s1
InChIKeyZBZCJTSLFJQLNT-PSUQZFDOSA-N
XLogP-1.05
TPSA289.21 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.77
LogP ≤ 5-1.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one?
The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one (CID 162078137) is [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one.
What is the SMILES notation for [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one?
The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one is CC[C@H]1O[C@@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.Nc1ncc2c(n1)n([C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)c(=O)n2CC1CC1.
What is the InChIKey of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one?
The InChIKey is ZBZCJTSLFJQLNT-PSUQZFDOSA-N. The full InChI is InChI=1S/C19H25N5O6.C14H19N5O5/c1-4-13-14(28-9(2)25)15(29-10(3)26)17(30-13)24-16-12(7-21-18(20)22-16)23(19(24)27)8-11-5-6-11;15-13-16-3-7-11(17-13)19(14(23)18(7)4-6-1-2-6)12-10(22)9(21)8(5-20)24-12/h7,11,13-15,17H,4-6,8H2,1-3H3,(H2,20,21,22);3,6,8-10,12,20-22H,1-2,4-5H2,(H2,15,16,17)/t13-,14+,15-,17-;8-,9+,10-,12-/m11/s1.
What are the key properties of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one?
[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one has a molecular weight of 756.77 g/mol, XLogP of -1.05, 10 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate;2-amino-7-(cyclopropylmethyl)-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-one is sourced from PubChem (CID 162078137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).