1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one

C15H19N5O7 — CID 67633451

IUPAC1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@H]1O
InChIInChI=1S/C15H19N5O7/c1-5(21)8(23)10-15(25,6(2)22)9(24)13(27-10)20-4-17-7-11(20)18-14(16)19-12(7)26-3/h4,8-10,13,23-25H,1-3H3,(H2,16,18,19)/t8?,9-,10-,13-,15+/m1/s1
InChIKeyVFMKNXOOYUJSAM-JNNPPQNVSA-N
MW381.35 g/mol
LogP-2.05
Rot. Bonds5

About 1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one

1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one (PubChem CID 67633451) has the molecular formula C15H19N5O7 and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
PubChem CID67633451
Molecular FormulaC15H19N5O7
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@H]1O
InChIInChI=1S/C15H19N5O7/c1-5(21)8(23)10-15(25,6(2)22)9(24)13(27-10)20-4-17-7-11(20)18-14(16)19-12(7)26-3/h4,8-10,13,23-25H,1-3H3,(H2,16,18,19)/t8?,9-,10-,13-,15+/m1/s1
InChIKeyVFMKNXOOYUJSAM-JNNPPQNVSA-N
XLogP-2.05
TPSA182.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.35
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

9-[(2S,3S,4R,5S)-4-acetyl-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-oxopropyl]oxolan-2-yl]-2-amino-1H-purin-6-one
CID 137159093
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
1-[(2R,3R,4R,5R)-3,4-diacetyl-5-(2-amino-6-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one
CID 87843644
(2R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dibromo-2-(hydroxymethyl)oxolan-3-ol
CID 154011880
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
9-[(2R,5R)-3,5-dimethyloxolan-2-yl]-6-methoxypurin-2-amine
CID 144592425
(2R,3R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(methoxymethyl)-3-methyloxolane-3,4-diol
CID 137381020
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
[5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxophosphanium
CID 123760627
(2R,3S,5R)-3-amino-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 139619795
9-(3-ethoxy-5-methyloxolan-2-yl)-6-methoxypurin-2-amine
CID 137401300

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
The IUPAC name of 1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one (CID 67633451) is 1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one.
What is the SMILES notation for 1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
The canonical SMILES for 1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
The InChIKey is VFMKNXOOYUJSAM-JNNPPQNVSA-N. The full InChI is InChI=1S/C15H19N5O7/c1-5(21)8(23)10-15(25,6(2)22)9(24)13(27-10)20-4-17-7-11(20)18-14(16)19-12(7)26-3/h4,8-10,13,23-25H,1-3H3,(H2,16,18,19)/t8?,9-,10-,13-,15+/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one?
1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one has a molecular weight of 381.35 g/mol, XLogP of -2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R)-3-acetyl-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 67633451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).