2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one

C16H25N5O5 — CID 174258871

IUPAC2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)C1OC(C)C
InChIInChI=1S/C16H25N5O5/c1-7(2)24-5-9-12(25-8(3)4)11(22)15(26-9)21-6-18-10-13(21)19-16(17)20-14(10)23/h6-9,11-12,15,22H,5H2,1-4H3,(H3,17,19,20,23)/t9-,11?,12?,15-/m0/s1
InChIKeyVDODKWSBDXTCGG-HCWXADSOSA-N
MW367.41 g/mol
LogP0.18
Rot. Bonds6

About 2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 174258871) has the molecular formula C16H25N5O5 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID174258871
Molecular FormulaC16H25N5O5
Molecular Weight367.41 g/mol
Exact Mass367.19
IUPAC Name2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESCC(C)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)C1OC(C)C
InChIInChI=1S/C16H25N5O5/c1-7(2)24-5-9-12(25-8(3)4)11(22)15(26-9)21-6-18-10-13(21)19-16(17)20-14(10)23/h6-9,11-12,15,22H,5H2,1-4H3,(H3,17,19,20,23)/t9-,11?,12?,15-/m0/s1
InChIKeyVDODKWSBDXTCGG-HCWXADSOSA-N
XLogP0.18
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(propan-2-yloxy)oxolan-2-yl]methoxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 137169167
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] hydrogen phosphate
CID 177096456
2-amino-9-[5-[[[5-(6-aminopurin-9-yl)-2,4-dihydroxyoxolan-3-yl]oxy-hydroxymethoxy]methyl]-4-ethoxy-3-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 170412752
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
2-amino-9-[(2R,4S,5R)-4-[oxido(propan-2-yl)phosphinothioyl]oxy-5-(propan-2-yloxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
CID 156630541
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 137148910
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 174258871) is 2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one is CC(C)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)C(O)C1OC(C)C.
What is the InChIKey of 2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is VDODKWSBDXTCGG-HCWXADSOSA-N. The full InChI is InChI=1S/C16H25N5O5/c1-7(2)24-5-9-12(25-8(3)4)11(22)15(26-9)21-6-18-10-13(21)19-16(17)20-14(10)23/h6-9,11-12,15,22H,5H2,1-4H3,(H3,17,19,20,23)/t9-,11?,12?,15-/m0/s1.
What are the key properties of 2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 367.41 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 174258871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).