2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol

C15H21N5O5 — CID 163776222

IUPAC2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol
SMILESC#CCOC1C[C@@H](COC)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CO
InChIInChI=1S/C14H17N5O4.CH4O/c1-3-4-22-9-5-8(6-21-2)23-13(9)19-7-16-10-11(19)17-14(15)18-12(10)20;1-2/h1,7-9,13H,4-6H2,2H3,(H3,15,17,18,20);2H,1H3/t8-,9?,13+;/m0./s1
InChIKeyMKSBVVXBGOSFBJ-WYQDZTPLSA-N
MW351.36 g/mol
LogP-0.74
Rot. Bonds5

About 2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol

2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol (PubChem CID 163776222) has the molecular formula C15H21N5O5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol.

Molecular Properties

Compound Name2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol
PubChem CID163776222
Molecular FormulaC15H21N5O5
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol
SMILESC#CCOC1C[C@@H](COC)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CO
InChIInChI=1S/C14H17N5O4.CH4O/c1-3-4-22-9-5-8(6-21-2)23-13(9)19-7-16-10-11(19)17-14(15)18-12(10)20;1-2/h1,7-9,13H,4-6H2,2H3,(H3,15,17,18,20);2H,1H3/t8-,9?,13+;/m0./s1
InChIKeyMKSBVVXBGOSFBJ-WYQDZTPLSA-N
XLogP-0.74
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,3S,5S)-5-(methoxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 144985591
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
CID 136985529
[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 137149054
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164730182
2-amino-9-[(2S,3S,5R)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135499692
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(methoxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 137104151
2-amino-9-[(2R,3S,4S,5R)-5-(ethynoxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136622416
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-(4-hydroxy-5-prop-2-ynyloxolan-2-yl)-1H-purin-6-one
CID 137047629
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
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol?
The IUPAC name of 2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol (CID 163776222) is 2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol.
What is the SMILES notation for 2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol?
The canonical SMILES for 2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol is C#CCOC1C[C@@H](COC)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.CO.
What is the InChIKey of 2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol?
The InChIKey is MKSBVVXBGOSFBJ-WYQDZTPLSA-N. The full InChI is InChI=1S/C14H17N5O4.CH4O/c1-3-4-22-9-5-8(6-21-2)23-13(9)19-7-16-10-11(19)17-14(15)18-12(10)20;1-2/h1,7-9,13H,4-6H2,2H3,(H3,15,17,18,20);2H,1H3/t8-,9?,13+;/m0./s1.
What are the key properties of 2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol?
2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol has a molecular weight of 351.36 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,5S)-5-(methoxymethyl)-3-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one;methanol is sourced from PubChem (CID 163776222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).